4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

C25H35F3N8O — CID 25118939

IUPAC4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCNc1nc(N2CCN(C)CC2)nc(N(C)C2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C25H35F3N8O/c1-29-22-31-23(33-24(32-22)36-14-12-34(2)13-15-36)35(3)19-10-8-17(9-11-19)21(37)30-16-18-6-4-5-7-20(18)25(26,27)28/h4-7,17,19H,8-16H2,1-3H3,(H,30,37)(H,29,31,32,33)
InChIKeyOHRWAWZVBNLQSP-UHFFFAOYSA-N
MW520.60 g/mol
LogP3.00
Rot. Bonds7

About 4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 25118939) has the molecular formula C25H35F3N8O and a molecular weight of 520.60 g/mol. Its IUPAC name is 4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID25118939
Molecular FormulaC25H35F3N8O
Molecular Weight520.60 g/mol
Exact Mass520.29
IUPAC Name4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCNc1nc(N2CCN(C)CC2)nc(N(C)C2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C25H35F3N8O/c1-29-22-31-23(33-24(32-22)36-14-12-34(2)13-15-36)35(3)19-10-8-17(9-11-19)21(37)30-16-18-6-4-5-7-20(18)25(26,27)28/h4-7,17,19H,8-16H2,1-3H3,(H,30,37)(H,29,31,32,33)
InChIKeyOHRWAWZVBNLQSP-UHFFFAOYSA-N
XLogP3.00
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 25118939) is 4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is CNc1nc(N2CCN(C)CC2)nc(N(C)C2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is OHRWAWZVBNLQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N8O/c1-29-22-31-23(33-24(32-22)36-14-12-34(2)13-15-36)35(3)19-10-8-17(9-11-19)21(37)30-16-18-6-4-5-7-20(18)25(26,27)28/h4-7,17,19H,8-16H2,1-3H3,(H,30,37)(H,29,31,32,33).
What are the key properties of 4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25118939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).