ISDA: 6H3K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FMW

IUPAC Name: ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2cnc(Nc3ccc(-c4nnc[nH]4)cc3)nc2cn1

InChI: InChI=1S/C15H11N7/c1-3-12(4-2-10(1)14-18-9-19-22-14)20-15-17-7-11-5-6-16-8-13(11)21-15/h1-9H,(H,17,20,21)(H,18,19,22)

InChI Key: JYVZICCWAVLUEH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H30 N8 O

Molecular weight: 446.548

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
InChIKey	InChI	1.03	SGWLRDAOCLITOM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(ccc1Nc2ncc3cc(C)nc(NCC(C)(C)C)c3n2)c4nncn4C
SMILES	CACTVS	3.385	CCOc1cc(ccc1Nc2ncc3cc(C)nc(NCC(C)(C)C)c3n2)c4nncn4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOc1cc(ccc1Nc2ncc3cc(nc(c3n2)NCC(C)(C)C)C)c4nncn4C
SMILES	OpenEye OEToolkits	2.0.6	CCOc1cc(ccc1Nc2ncc3cc(nc(c3n2)NCC(C)(C)C)C)c4nncn4C

Chemical Database Mapping