ISDA: 9VZ7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EU6

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc2c(c(Nc3ccc4[nH]ncc4c3)n1)COCC2

InChI: InChI=1S/C14H13N5O/c1-2-12-9(6-17-19-12)5-10(1)18-14-11-7-20-4-3-13(11)15-8-16-14/h1-2,5-6,8H,3-4,7H2,(H,17,19)(H,15,16,18)

InChI Key: XLLHPHABYNENNO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H16 Cl N5 O

Molecular weight: 329.784

Hydrogen Bond Acceptor: 6

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)-7,8-dihydro-5~{H}-pyrano[4,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H16ClN5O/c1-21(11-3-4-14-10(7-11)8-18-22(14)2)15-12-9-23-6-5-13(12)19-16(17)20-15/h3-4,7-8H,5-6,9H2,1-2H3
InChIKey	InChI	1.06	CPBDCRLLLVCCAC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4CCOCc34
SMILES	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4CCOCc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4c(nc(n3)Cl)CCOC4
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4c(nc(n3)Cl)CCOC4