ISDA: 9YU9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZ6

IUPAC Name: relcobatinib

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cc2cc(-c3cncnc3)[nH]c2cn1)C1CC1

InChI: InChI=1S/C15H13N5O/c21-15(9-1-2-9)20-14-4-10-3-12(19-13(10)7-18-14)11-5-16-8-17-6-11/h3-9,19H,1-2H2,(H,18,20,21)

InChI Key: IREXEUYVOFEDIN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H18 F N5 O3

Molecular weight: 371.366

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S,2S)-N-[2-(4,6-dimethoxypyrimidin-5-yl)-1-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
OpenEye OEToolkits	3.1.0.0	(1~{S},2~{S})-~{N}-[2-(4,6-dimethoxypyrimidin-5-yl)-1-methyl-pyrrolo[2,3-c]pyridin-5-yl]-2-fluoranyl-cyclopropane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC1CC1C(=O)Nc1cc2cc(c3c(OC)ncnc3OC)n(C)c2cn1
InChI	InChI	1.06	InChI=1S/C18H18FN5O3/c1-24-12(15-17(26-2)21-8-22-18(15)27-3)4-9-5-14(20-7-13(9)24)23-16(25)10-6-11(10)19/h4-5,7-8,10-11H,6H2,1-3H3,(H,20,23,25)/t10-,11+/m1/s1
InChIKey	InChI	1.06	SULRARRXFNUQFC-MNOVXSKESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ncnc(OC)c1c2cc3cc(NC(=O)[C@@H]4C[C@@H]4F)ncc3n2C
SMILES	CACTVS	3.385	COc1ncnc(OC)c1c2cc3cc(NC(=O)[CH]4C[CH]4F)ncc3n2C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c(cc2c1cnc(c2)NC(=O)[C@@H]3C[C@@H]3F)c4c(ncnc4OC)OC
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c(cc2c1cnc(c2)NC(=O)C3CC3F)c4c(ncnc4OC)OC

Chemical Database Mapping

Database	Reference ID
PubChem	163252473
SureChEMBL	24344830,29534346