ISDA: 9VZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVH

IUPAC Name: 2-chloranyl-~{N}-methyl-~{N}-(2-methylindazol-5-yl)-5,6,7,8-tetrahydroquinazolin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc2c(c(Nc3ccc4n[nH]cc4c3)n1)CCCC2

InChI: InChI=1S/C15H15N5/c1-2-4-14-12(3-1)15(17-9-16-14)19-11-5-6-13-10(7-11)8-18-20-13/h5-9H,1-4H2,(H,18,20)(H,16,17,19)

InChI Key: VKVDQOAEBQJLMP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H18 Cl N5

Molecular weight: 327.811

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}-(2-methylindazol-5-yl)-5,6,7,8-tetrahydroquinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H18ClN5/c1-22-10-11-9-12(7-8-14(11)21-22)23(2)16-13-5-3-4-6-15(13)19-17(18)20-16/h7-10H,3-6H2,1-2H3
InChIKey	InChI	1.06	YCGXWQLKCOMXCO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc2cc(ccc2n1)N(C)c3nc(Cl)nc4CCCCc34
SMILES	CACTVS	3.385	Cn1cc2cc(ccc2n1)N(C)c3nc(Cl)nc4CCCCc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc2cc(ccc2n1)N(C)c3c4c(nc(n3)Cl)CCCC4
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc2cc(ccc2n1)N(C)c3c4c(nc(n3)Cl)CCCC4