ISDA: 4QAC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KK3

IUPAC Name: 4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cc(N3CCCCC3)ncn2)cc1

InChI: InChI=1S/C15H17N3/c1-3-7-13(8-4-1)14-11-15(17-12-16-14)18-9-5-2-6-10-18/h1,3-4,7-8,11-12H,2,5-6,9-10H2

InChI Key: QGUXPHKMOOSURQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H19 F3 N4

Molecular weight: 336.355

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
OpenEye OEToolkits	1.7.6	4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(cc1)c2nc(nc(c2)N3CCC(CC3)C)N
InChI	InChI	1.03	InChI=1S/C17H19F3N4/c1-11-6-8-24(9-7-11)15-10-14(22-16(21)23-15)12-2-4-13(5-3-12)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,22,23)
InChIKey	InChI	1.03	YZEUYKXNCFTYAI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	CC1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1CCN(CC1)c2cc(nc(n2)N)c3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	CC1CCN(CC1)c2cc(nc(n2)N)c3ccc(cc3)C(F)(F)F

Chemical Database Mapping