Structural Complex
Chemical ID: A1B96
IUPAC Name: (6M)-6-{4-amino-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}quinolin-2(1H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ccc2cc(-c3nn(CC4CCNCC4)c4ncncc34)ccc2[nH]1
InChI: InChI=1S/C20H20N6O/c27-18-4-2-14-9-15(1-3-17(14)24-18)19-16-10-22-12-23-20(16)26(25-19)11-13-5-7-21-8-6-13/h1-4,9-10,12-13,21H,5-8,11H2,(H,24,27)
InChI Key: BQKWPPPJFMNMNW-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C21 H23 N7 O
Molecular weight: 389.454
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 (6M)-6-{4-amino-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}quinolin-2(1H)-one
OpenEye OEToolkits 3.1.0.0 6-[4-azanyl-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1~{H}-quinolin-2-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1Nc2ccc(cc2C=C1)c1nn(CC2CCN(C)CC2)c2ncnc(N)c21
InChI InChI 1.06 InChI=1S/C21H23N7O/c1-27-8-6-13(7-9-27)11-28-21-18(20(22)23-12-24-21)19(26-28)15-2-4-16-14(10-15)3-5-17(29)25-16/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,29)(H2,22,23,24)
InChIKey InChI 1.06 ZKTGZINMOPNNRA-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CN1CCC(CC1)Cn2nc(c3ccc4NC(=O)C=Cc4c3)c5c(N)ncnc25
SMILES CACTVS 3.385 CN1CCC(CC1)Cn2nc(c3ccc4NC(=O)C=Cc4c3)c5c(N)ncnc25
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN1CCC(CC1)Cn2c3c(c(n2)c4ccc5c(c4)C=CC(=O)N5)c(ncn3)N
SMILES OpenEye OEToolkits 3.1.0.0 CN1CCC(CC1)Cn2c3c(c(n2)c4ccc5c(c4)C=CC(=O)N5)c(ncn3)N
Chemical Database Mapping
Database Reference ID
PubChem 166643538
SureChEMBL SCHEMBL23630538
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