ISDA: 9UAW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EOO

IUPAC Name: 1-[3-[6-cyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]propyl]guanidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc2cnc(NC3CCNCC3)nc2[nH]1

InChI: InChI=1S/C12H15N5O/c18-10-2-1-8-7-14-12(17-11(8)16-10)15-9-3-5-13-6-4-9/h1-2,7,9,13H,3-6H2,(H2,14,15,16,17,18)

InChI Key: QFULTGYZTKQSCB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H25 N9 O3 S

Molecular weight: 447.515

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[3-[6-cyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]propyl]guanidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H25N9O3S/c1-31(29,30)26-7-3-14(4-8-26)24-18-23-11-13-9-12(10-19)16(28)27(15(13)25-18)6-2-5-22-17(20)21/h9,11,14H,2-8H2,1H3,(H4,20,21,22)(H,23,24,25)
InChIKey	InChI	1.06	JANMDEJUESGWTG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=C(C#N)C(=O)N(CCCNC(N)=N)c3n2
SMILES	CACTVS	3.385	C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=C(C#N)C(=O)N(CCCNC(N)=N)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\N)/NCCCN1c2c(cnc(n2)NC3CCN(CC3)S(=O)(=O)C)C=C(C1=O)C#N
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)N1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C(=C3)C#N)CCCNC(=N)N