Structural Complex
Chemical ID: A1ETY
IUPAC Name: (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccccc1)c1c[nH]c2nc(Nc3ccc(N4CCNCC4)cc3)nc(NC3CCCCC3)c12
InChI: InChI=1S/C29H33N7O/c37-26(20-7-3-1-4-8-20)24-19-31-27-25(24)28(32-21-9-5-2-6-10-21)35-29(34-27)33-22-11-13-23(14-12-22)36-17-15-30-16-18-36/h1,3-4,7-8,11-14,19,21,30H,2,5-6,9-10,15-18H2,(H3,31,32,33,34,35)
InChI Key: TWSQMKKSRIZENJ-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C31 H36 F N7 O2
Molecular weight: 557.662
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 41
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (4-fluorophenyl)-[4-[[4-(hydroxymethyl)cyclohexyl]amino]-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H36FN7O2/c1-38-14-16-39(17-15-38)25-12-10-24(11-13-25)35-31-36-29-27(30(37-31)34-23-8-2-20(19-40)3-9-23)26(18-33-29)28(41)21-4-6-22(32)7-5-21/h4-7,10-13,18,20,23,40H,2-3,8-9,14-17,19H2,1H3,(H3,33,34,35,36,37)/t20-,23+
InChIKey InChI 1.06 FDNADPPWYNTQLJ-UHGJSFDGSA-N
SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3nc4[nH]cc(C(=O)c5ccc(F)cc5)c4c(N[C@@H]6CC[C@H](CO)CC6)n3)cc2
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3nc4[nH]cc(C(=O)c5ccc(F)cc5)c4c(N[CH]6CC[CH](CO)CC6)n3)cc2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(c(c[nH]4)C(=O)c5ccc(cc5)F)c(n3)NC6CCC(CC6)CO
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(c(c[nH]4)C(=O)c5ccc(cc5)F)c(n3)NC6CCC(CC6)CO
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