ISDA: 9YP8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CYL

IUPAC Name: N-(3-{[(6P)-2-(methanesulfonyl)-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2cc(-c3cn[nH]c3)ncn2)cc1

InChI: InChI=1S/C13H11N5/c1-2-4-11(5-3-1)18-13-6-12(14-9-15-13)10-7-16-17-8-10/h1-9H,(H,16,17)(H,14,15,18)

InChI Key: FKBPFZKTANYYHJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H18 N6 O3 S

Molecular weight: 398.439

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(3-{[(6P)-2-(methanesulfonyl)-6-(1-methyl-1H-pyrazol-4-yl)pyrimidin-4-yl]amino}phenyl)prop-2-enamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-[[6-(1-methylpyrazol-4-yl)-2-methylsulfonyl-pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1cc(cn1)c1nc(nc(Nc2cccc(NC(=O)C=C)c2)c1)S(C)(=O)=O
InChI	InChI	1.06	InChI=1S/C18H18N6O3S/c1-4-17(25)21-14-7-5-6-13(8-14)20-16-9-15(12-10-19-24(2)11-12)22-18(23-16)28(3,26)27/h4-11H,1H2,2-3H3,(H,21,25)(H,20,22,23)
InChIKey	InChI	1.06	OHIRQZURQMXAMZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cc(Nc3cccc(NC(=O)C=C)c3)nc(n2)[S](C)(=O)=O
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cc(Nc3cccc(NC(=O)C=C)c3)nc(n2)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)c2cc(nc(n2)S(=O)(=O)C)Nc3cccc(c3)NC(=O)C=C
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)c2cc(nc(n2)S(=O)(=O)C)Nc3cccc(c3)NC(=O)C=C