ISDA: 3PP1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IZG

IUPAC Name: 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(Nc2ccccc2)c2c(=O)[nH]cnc2[nH]1

InChI: InChI=1S/C13H10N4O2/c18-10-6-9(16-8-4-2-1-3-5-8)11-12(17-10)14-7-15-13(11)19/h1-7H,(H3,14,15,16,17,18,19)

InChI Key: SOPUMTGPOWKKIK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H15 F2 I N4 O4

Molecular weight: 504.227

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,8H)-dione
OpenEye OEToolkits	1.7.0	3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodo-phenyl)amino]-8-methyl-pyrido[2,3-d]pyrimidine-4,7-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1ccc(c(F)c1)NC2=C(F)C(=O)N(C=3N=CN(C(=O)C2=3)CC(O)CO)C
SMILES_CANONICAL	CACTVS	3.370	CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[C@@H](O)CO)C3=O)F
SMILES	CACTVS	3.370	CN1C(=O)C(=C(Nc2ccc(I)cc2F)C3=C1N=CN(C[CH](O)CO)C3=O)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN1C2=C(C(=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)C[C@H](CO)O
SMILES	OpenEye OEToolkits	1.7.0	CN1C2=C(C(=C(C1=O)F)Nc3ccc(cc3F)I)C(=O)N(C=N2)CC(CO)O
InChI	InChI	1.03	InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
InChIKey	InChI	1.03	RCLQNICOARASSR-SECBINFHSA-N

Chemical Database Mapping