ISDA: 9VYO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EU0

IUPAC Name: 2-chloranyl-~{N}-methyl-~{N}-(1-methylindazol-5-yl)quinazolin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(Nc3ccc4[nH]ncc4c3)ncnc2c1

InChI: InChI=1S/C15H11N5/c1-2-4-14-12(3-1)15(17-9-16-14)19-11-5-6-13-10(7-11)8-18-20-13/h1-9H,(H,18,20)(H,16,17,19)

InChI Key: MZXIRYYIJGUPAK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H14 Cl N5

Molecular weight: 323.780

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-methyl-~{N}-(1-methylindazol-5-yl)quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H14ClN5/c1-22(12-7-8-15-11(9-12)10-19-23(15)2)16-13-5-3-4-6-14(13)20-17(18)21-16/h3-10H,1-2H3
InChIKey	InChI	1.06	QAAWUKSDHOQUQI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4ccccc34
SMILES	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4ccccc4nc(n3)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4ccccc4nc(n3)Cl