ISDA: 9V5K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D6A

IUPAC Name: (~{E})-~{N}-[4-[2-[methyl(pentyl)amino]pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(/C=C/c1ccccc1)Nc1cc(-c2ccncc2)ccn1

InChI: InChI=1S/C19H15N3O/c23-19(7-6-15-4-2-1-3-5-15)22-18-14-17(10-13-21-18)16-8-11-20-12-9-16/h1-14H,(H,21,22,23)/b7-6+

InChI Key: HPQPTRMNROHRBP-VOTSOKGWSA-N

Physiochemical Descriptor:

Formula: C25 H28 N4 O

Molecular weight: 400.516

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 11

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{E})-~{N}-[4-[2-[methyl(pentyl)amino]pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H28N4O/c1-3-4-8-17-29(2)24-19-22(14-16-27-24)21-13-15-26-23(18-21)28-25(30)12-11-20-9-6-5-7-10-20/h5-7,9-16,18-19H,3-4,8,17H2,1-2H3,(H,26,28,30)/b12-11+
InChIKey	InChI	1.06	JESHQTVEYRHGAT-VAWYXSNFSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCN(C)c1cc(ccn1)c2ccnc(NC(=O)/C=C/c3ccccc3)c2
SMILES	CACTVS	3.385	CCCCCN(C)c1cc(ccn1)c2ccnc(NC(=O)C=Cc3ccccc3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCN(C)c1cc(ccn1)c2ccnc(c2)NC(=O)/C=C/c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CCCCCN(C)c1cc(ccn1)c2ccnc(c2)NC(=O)C=Cc3ccccc3

Chemical Database Mapping

Database	Reference ID
PubChem	178292099