Structural Complex
Chemical ID: A1CQX
IUPAC Name: 3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-[(pyridin-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCCC(=O)N1CCCC1)c1cnc2c(cnn2Cc2ccccn2)c1
InChI: InChI=1S/C20H22N6O2/c27-18(25-9-3-4-10-25)6-8-22-20(28)16-11-15-13-24-26(19(15)23-12-16)14-17-5-1-2-7-21-17/h1-2,5,7,11-13H,3-4,6,8-10,14H2,(H,22,28)
InChI Key: IFVSJGABKYKDBT-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C21 H23 Cl N6 O2
Molecular weight: 426.899
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 30
Systematic name
Program Version Descriptor
ACDLabs 14.52 4-chloro-3-methyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-[(pyridin-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits 3.1.0.0 4-chloranyl-3-methyl-~{N}-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(CCNC(=O)c1cnc2c(c1Cl)c(C)nn2Cc1ccccn1)N1CCCC1
InChI InChI 1.06 InChI=1S/C21H23ClN6O2/c1-14-18-19(22)16(21(30)24-9-7-17(29)27-10-4-5-11-27)12-25-20(18)28(26-14)13-15-6-2-3-8-23-15/h2-3,6,8,12H,4-5,7,9-11,13H2,1H3,(H,24,30)
InChIKey InChI 1.06 ZUTKEQMUUMWPOU-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1nn(Cc2ccccn2)c3ncc(C(=O)NCCC(=O)N4CCCC4)c(Cl)c13
SMILES CACTVS 3.385 Cc1nn(Cc2ccccn2)c3ncc(C(=O)NCCC(=O)N4CCCC4)c(Cl)c13
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c2c(c(cnc2n(n1)Cc3ccccn3)C(=O)NCCC(=O)N4CCCC4)Cl
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c2c(c(cnc2n(n1)Cc3ccccn3)C(=O)NCCC(=O)N4CCCC4)Cl
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