ISDA: 9VZ6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EU5

IUPAC Name: 2-chloranyl-~{N}-methyl-~{N}-(1-methylindazol-5-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc2c(c(Nc3ccc4[nH]ncc4c3)n1)CNCC2

InChI: InChI=1S/C14H14N6/c1-2-12-9(6-18-20-12)5-10(1)19-14-11-7-15-4-3-13(11)16-8-17-14/h1-2,5-6,8,15H,3-4,7H2,(H,18,20)(H,16,17,19)

InChI Key: JXXNTVPMWILJRP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H17 Cl N6

Molecular weight: 328.799

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

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)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H17ClN6/c1-22(11-3-4-14-10(7-11)8-19-23(14)2)15-12-9-18-6-5-13(12)20-16(17)21-15/h3-4,7-8,18H,5-6,9H2,1-2H3
InChIKey	InChI	1.06	MPXXTZWKGCMZRF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4CCNCc34
SMILES	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4CCNCc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4c(nc(n3)Cl)CCNC4
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4c(nc(n3)Cl)CCNC4