
 CHEMBL310097

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.0231    0.3912    0.1793 C   0  0  0  0  0
    2.5102    0.3009    0.1468 C   0  0  0  0  0
    3.2850   -0.8554    0.1649 C   0  0  0  0  0
    4.6224   -0.4722    0.1298 N   0  0  0  0  0
    4.6969    0.9037    0.0999 C   0  0  0  0  0
    3.4096    1.4151    0.1075 C   0  0  0  0  0
    3.2969    2.8146    0.0838 C   0  0  0  0  0
    4.4141    3.5639    0.0635 N   0  0  0  0  0
    5.6173    2.9533    0.0681 C   0  0  0  0  0
    5.8284    1.6261    0.0739 N   0  0  0  0  0
    6.8153    3.8240    0.0634 C   0  0  0  0  0
    6.7036    5.2281    0.0708 C   0  0  0  0  0
    7.8371    6.0437    0.0662 C   0  0  0  0  0
    9.1119    5.4863    0.0548 C   0  0  0  0  0
    9.2542    4.1023    0.0493 C   0  0  0  0  0
    8.1191    3.2848    0.0536 C   0  0  0  0  0
    7.6575    7.7558    0.0739 Cl  0  0  0  0  0
    2.0901    3.5047    0.0606 N   0  0  0  0  0
    5.7695   -1.3964    0.1041 C   0  0  0  0  0
    6.9186   -0.9928   -0.8289 C   0  0  0  0  0
    6.2632   -1.7334    1.5054 C   0  0  0  0  0
    6.7433   -0.7471    2.3820 C   0  0  0  0  0
    7.2023   -1.0828    3.6573 C   0  0  0  0  0
    7.1982   -2.4108    4.0741 C   0  0  0  0  0
    6.7369   -3.4048    3.2152 C   0  0  0  0  0
    6.2752   -3.0700    1.9401 C   0  0  0  0  0
    2.8570   -2.2849    0.2204 C   0  0  0  0  0
    0.5465   -0.5880    0.2688 H   0  0  0  0  0
    0.6519    0.8536   -0.7410 H   0  0  0  0  0
    0.6962    0.9960    1.0313 H   0  0  0  0  0
    5.7188    5.6919    0.0826 H   0  0  0  0  0
    9.9932    6.1217    0.0513 H   0  0  0  0  0
   10.2450    3.6548    0.0416 H   0  0  0  0  0
    8.2612    2.2047    0.0502 H   0  0  0  0  0
    2.2509    4.4673   -0.2143 H   0  0  0  0  0
    1.3524    3.0281   -0.4372 H   0  0  0  0  0
    5.3688   -2.3152   -0.3437 H   0  0  0  0  0
    7.5221   -0.1731   -0.4283 H   0  0  0  0  0
    6.5412   -0.6935   -1.8127 H   0  0  0  0  0
    7.6015   -1.8381   -0.9751 H   0  0  0  0  0
    6.7649    0.2986    2.0846 H   0  0  0  0  0
    7.5624   -0.3034    4.3242 H   0  0  0  0  0
    7.5551   -2.6699    5.0673 H   0  0  0  0  0
    6.7367   -4.4426    3.5383 H   0  0  0  0  0
    5.9236   -3.8665    1.2879 H   0  0  0  0  0
    3.3868   -2.8250    1.0101 H   0  0  0  0  0
    3.0518   -2.7773   -0.7377 H   0  0  0  0  0
    1.7891   -2.3830    0.4321 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL310097

>  <PubChem CID>
10762114

>  <Formula>
C22H21ClN4

>  <Molecular Weight>
376.888000

>  <IUPAC Name>
2-(3-chlorophenyl)-5,6-dimethyl-7-[(1S)-1-phenylethyl]pyrrolo[2,3-d]pyrimidin-4-amine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(N(C2=C1C(=NC(=N2)C3=CC(=CC=C3)Cl)N)C(C)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=C(N(C2=C1C(=NC(=N2)C3=CC(=CC=C3)Cl)N)[C@@H](C)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C22H21ClN4/c1-13-14(2)27(15(3)16-8-5-4-6-9-16)22-19(13)20(24)25-21(26-22)17-10-7-11-18(23)12-17/h4-12,15H,1-3H3,(H2,24,25,26)/t15-/m0/s1

>  <InChI Key>
AUONECWBDHODLJ-HNNXBMFYSA-N

