Structural Complex
Chemical ID: A1C8V
IUPAC Name: (7R)-8-cyclopentyl-2-(3,5-dichloro-4-hydroxyanilino)-5-methyl-7-[(pyridin-2-yl)methyl]-7,8-dihydropteridin-6(5H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Nc2cnc(Nc3ccccc3)nc2N(C2CCCC2)[C@@H]1Cc1ccccn1
InChI: InChI=1S/C23H24N6O/c30-22-20(14-17-10-6-7-13-24-17)29(18-11-4-5-12-18)21-19(27-22)15-25-23(28-21)26-16-8-2-1-3-9-16/h1-3,6-10,13,15,18,20H,4-5,11-12,14H2,(H,27,30)(H,25,26,28)/t20-/m1/s1
InChI Key: GCIONTYPLHASSB-HXUWFJFHSA-N
Physiochemical Descriptor:
Formula: C24 H24 Cl2 N6 O2
Molecular weight: 499.392
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 14.52 (7R)-8-cyclopentyl-2-(3,5-dichloro-4-hydroxyanilino)-5-methyl-7-[(pyridin-2-yl)methyl]-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 3.1.0.0 (7~{R})-2-[[3,5-bis(chloranyl)-4-oxidanyl-phenyl]amino]-8-cyclopentyl-5-methyl-7-(pyridin-2-ylmethyl)-7~{H}-pteridin-6-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Clc1cc(cc(Cl)c1O)Nc1ncc2c(n1)N(C(Cc1ccccn1)C(=O)N2C)C1CCCC1
InChI InChI 1.06 InChI=1S/C24H24Cl2N6O2/c1-31-20-13-28-24(29-15-10-17(25)21(33)18(26)11-15)30-22(20)32(16-7-2-3-8-16)19(23(31)34)12-14-6-4-5-9-27-14/h4-6,9-11,13,16,19,33H,2-3,7-8,12H2,1H3,(H,28,29,30)/t19-/m1/s1
InChIKey InChI 1.06 FETKCAROQUFVED-LJQANCHMSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C(=O)[C@@H](Cc2ccccn2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14
SMILES CACTVS 3.385 CN1C(=O)[CH](Cc2ccccn2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN1c2cnc(nc2N([C@@H](C1=O)Cc3ccccn3)C4CCCC4)Nc5cc(c(c(c5)Cl)O)Cl
SMILES OpenEye OEToolkits 3.1.0.0 CN1c2cnc(nc2N(C(C1=O)Cc3ccccn3)C4CCCC4)Nc5cc(c(c(c5)Cl)O)Cl
Chemical Database Mapping
Database Reference ID
PubChem 158009947
SureChEMBL SCHEMBL23828191
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