ISDA: 9SE8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JNH

IUPAC Name: ~{N}4-cyclopropyl-~{N}2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(NC2CC2)nc(Nc2ccc3c(c2)CCNC3)n1

InChI: InChI=1S/C16H19N5/c1-2-14(9-11-5-7-17-10-12(1)11)20-16-18-8-6-15(21-16)19-13-3-4-13/h1-2,6,8-9,13,17H,3-5,7,10H2,(H2,18,19,20,21)

InChI Key: DKKKCTWEFXVXSY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H18 F3 N5

Molecular weight: 349.354

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}4-cyclopropyl-~{N}2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H18F3N5/c18-17(19,20)14-9-22-16(25-15(14)23-12-3-4-12)24-13-2-1-11-8-21-6-5-10(11)7-13/h1-2,7,9,12,21H,3-6,8H2,(H2,22,23,24,25)
InChIKey	InChI	1.06	JCYFYSMBHITKTP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cnc(Nc2ccc3CNCCc3c2)nc1NC4CC4
SMILES	CACTVS	3.385	FC(F)(F)c1cnc(Nc2ccc3CNCCc3c2)nc1NC4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Nc3ncc(c(n3)NC4CC4)C(F)(F)F)CCNC2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Nc3ncc(c(n3)NC4CC4)C(F)(F)F)CCNC2

Chemical Database Mapping