ISDA: 9VZF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVF

IUPAC Name: ~{N}-(2-chloranyl-5-methyl-pyrimidin-4-yl)-~{N},1-dimethyl-indazol-5-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(Nc2ccc3[nH]ncc3c2)ncn1

InChI: InChI=1S/C11H9N5/c1-2-10-8(6-14-16-10)5-9(1)15-11-3-4-12-7-13-11/h1-7H,(H,14,16)(H,12,13,15)

InChI Key: LDSHUXNIBVCZNH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 Cl N5

Molecular weight: 287.747

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(2-chloranyl-5-methyl-pyrimidin-4-yl)-~{N},1-dimethyl-indazol-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H14ClN5/c1-9-7-16-14(15)18-13(9)19(2)11-4-5-12-10(6-11)8-17-20(12)3/h4-8H,1-3H3
InChIKey	InChI	1.06	GCXWLQCPBUUEHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)ncc3C
SMILES	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)ncc3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1N(C)c2ccc3c(c2)cnn3C)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(nc1N(C)c2ccc3c(c2)cnn3C)Cl