Structural Complex
Chemical ID: A1C65
IUPAC Name: (4P)-N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(-c3ccnc(Nc4ccc(N5CCCCC5)cc4)n3)c[nH]c2c1
InChI: InChI=1S/C23H23N5/c1-4-14-28(15-5-1)18-10-8-17(9-11-18)26-23-24-13-12-22(27-23)20-16-25-21-7-3-2-6-19(20)21/h2-3,6-13,16,25H,1,4-5,14-15H2,(H,24,26,27)
InChI Key: FFWFRDBSKVLGFY-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C24 H25 Cl N6 O
Molecular weight: 448.948
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 7
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 14.52 (4P)-N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
OpenEye OEToolkits 3.1.0.0 ~{N}-[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]-5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-amine
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Clc1cnc(nc1c1c[NH]c2ccccc21)Nc1ccc(cc1OC)N1CCC(N)CC1
InChI InChI 1.06 InChI=1S/C24H25ClN6O/c1-32-22-12-16(31-10-8-15(26)9-11-31)6-7-21(22)29-24-28-14-19(25)23(30-24)18-13-27-20-5-3-2-4-17(18)20/h2-7,12-15,27H,8-11,26H2,1H3,(H,28,29,30)
InChIKey InChI 1.06 GCYIGMXOIWJGBU-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc(ccc1Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)N5CCC(N)CC5
SMILES CACTVS 3.385 COc1cc(ccc1Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)N5CCC(N)CC5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 COc1cc(ccc1Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)N5CCC(CC5)N
SMILES OpenEye OEToolkits 3.1.0.0 COc1cc(ccc1Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)N5CCC(CC5)N
Chemical Database Mapping
Database Reference ID
PubChem 56599293
ChEBI 167653
ZINC ZINC000095616580
SureChEMBL SCHEMBL517412
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