Structural Complex
Chemical ID: A1C1Y
IUPAC Name: N-{(3M)-3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}propanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1cc2c(c(Nc3ccccc3)[nH]1)c(=O)n(C1CC1)c(=O)n2-c1ccccc1
InChI: InChI=1S/C22H18N4O3/c27-18-13-17-19(20(24-18)23-14-7-3-1-4-8-14)21(28)26(16-11-12-16)22(29)25(17)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H2,23,24,27)
InChI Key: BGGUHUZUBRVFMH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C27 H25 F I N5 O4
Molecular weight: 629.421
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{(3M)-3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}propanamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[3-[3-cyclopropyl-5-[(2-fluoranyl-4-iodanyl-phenyl)amino]-6,8-dimethyl-2,4,7-tris(oxidanylidene)pyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CCC(=O)Nc1cccc(c1)N1C2=C(C)C(=O)N(C)C(Nc3ccc(I)cc3F)=C2C(=O)N(C1=O)C1CC1
InChI InChI 1.06 InChI=1S/C27H25FIN5O4/c1-4-21(35)30-16-6-5-7-18(13-16)33-23-14(2)25(36)32(3)24(31-20-11-8-15(29)12-19(20)28)22(23)26(37)34(27(33)38)17-9-10-17/h5-8,11-13,17,31H,4,9-10H2,1-3H3,(H,30,35)
InChIKey InChI 1.06 GQIXKQJNDUKFPW-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCC(=O)Nc1cccc(c1)N2C(=O)N(C3CC3)C(=O)C4=C(Nc5ccc(I)cc5F)N(C)C(=O)C(=C24)C
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)N2C(=O)N(C3CC3)C(=O)C4=C(Nc5ccc(I)cc5F)N(C)C(=O)C(=C24)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC(=O)Nc1cccc(c1)N2C3=C(C(=O)N(C(=C3C(=O)N(C2=O)C4CC4)Nc5ccc(cc5F)I)C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)Nc1cccc(c1)N2C3=C(C(=O)N(C(=C3C(=O)N(C2=O)C4CC4)Nc5ccc(cc5F)I)C)C
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