ISDA: 9VZD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVA

IUPAC Name: 2-chloranyl-~{N},7-dimethyl-~{N}-(1-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(Nc2ccc3[nH]ncc3c2)c2cc[nH]c2n1

InChI: InChI=1S/C13H10N6/c1-2-11-8(6-17-19-11)5-9(1)18-13-10-3-4-14-12(10)15-7-16-13/h1-7H,(H,17,19)(H2,14,15,16,18)

InChI Key: BHOIHXVTLUPUES-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 Cl N6

Molecular weight: 326.784

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N},7-dimethyl-~{N}-(1-methylindazol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H15ClN6/c1-21-7-6-12-14(21)19-16(17)20-15(12)22(2)11-4-5-13-10(8-11)9-18-23(13)3/h4-9H,1-3H3
InChIKey	InChI	1.06	WNBKOINFPBULDI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccc2c1nc(Cl)nc2N(C)c3ccc4n(C)ncc4c3
SMILES	CACTVS	3.385	Cn1ccc2c1nc(Cl)nc2N(C)c3ccc4n(C)ncc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1ccc2c1nc(nc2N(C)c3ccc4c(c3)cnn4C)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1ccc2c1nc(nc2N(C)c3ccc4c(c3)cnn4C)Cl