ISDA: 9VZ9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVC

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(Nc2ccc3[nH]ncc3c2)c2ccsc2n1

InChI: InChI=1S/C13H9N5S/c1-2-11-8(6-16-18-11)5-9(1)17-12-10-3-4-19-13(10)15-7-14-12/h1-7H,(H,16,18)(H,14,15,17)

InChI Key: IKOLMRDQUYOGMP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H12 Cl N5 S

Molecular weight: 329.807

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-methyl-~{N}-(1-methylindazol-5-yl)thieno[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H12ClN5S/c1-20(10-3-4-12-9(7-10)8-17-21(12)2)13-11-5-6-22-14(11)19-15(16)18-13/h3-8H,1-2H3
InChIKey	InChI	1.06	JWXSZPKBEJQDIO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4sccc34
SMILES	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3nc(Cl)nc4sccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4ccsc4nc(n3)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3c4ccsc4nc(n3)Cl