ISDA: 9VZB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ET7

IUPAC Name: ~{N}-(2-chloranyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl)-~{N},1-dimethyl-indazol-5-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc2c(c(Nc3ccc4[nH]ncc4c3)n1)CCC2

InChI: InChI=1S/C14H13N5/c1-2-11-13(3-1)15-8-16-14(11)18-10-4-5-12-9(6-10)7-17-19-12/h4-8H,1-3H2,(H,17,19)(H,15,16,18)

InChI Key: RAISSLSPLGDSBI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H16 Cl N5

Molecular weight: 313.785

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(2-chloranyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl)-~{N},1-dimethyl-indazol-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H16ClN5/c1-21(11-6-7-14-10(8-11)9-18-22(14)2)15-12-4-3-5-13(12)19-16(17)20-15/h6-9H,3-5H2,1-2H3
InChIKey	InChI	1.06	CDYNUIDYJVXJHJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4CCCc34
SMILES	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4CCCc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4c(nc(n3)Cl)CCC4
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4c(nc(n3)Cl)CCC4