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

C25H29F3N8O — CID 164629072

IUPAC4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCNc1nc(NCc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C25H29F3N8O/c1-29-22-32-23(34-24(33-22)36-13-11-35(2)12-14-36)31-15-17-7-9-18(10-8-17)21(37)30-16-19-5-3-4-6-20(19)25(26,27)28/h3-10H,11-16H2,1-2H3,(H,30,37)(H2,29,31,32,33,34)
InChIKeyXONSMPLUPHZHKW-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.23
Rot. Bonds8

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

4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 164629072) has the molecular formula C25H29F3N8O and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID164629072
Molecular FormulaC25H29F3N8O
Molecular Weight514.56 g/mol
Exact Mass514.24
IUPAC Name4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCNc1nc(NCc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C25H29F3N8O/c1-29-22-32-23(34-24(33-22)36-13-11-35(2)12-14-36)31-15-17-7-9-18(10-8-17)21(37)30-16-19-5-3-4-6-20(19)25(26,27)28/h3-10H,11-16H2,1-2H3,(H,30,37)(H2,29,31,32,33,34)
InChIKeyXONSMPLUPHZHKW-UHFFFAOYSA-N
XLogP3.23
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

trans-4-(4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-ylamino)-N-(2-(trifluoromethyl)benzyl)cyclohexanecarboxamide
CID 25117871
3-(4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-ylamino)-N-(2-(trifluoromethyl)benzyl)cyclohexanecarboxamide
CID 25118226
1-[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261449
1-[4-(methylamino)-6-(4-methyl-1-piperazinyl)-1,3,5-triazin-2-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 25261451
1-[4,6-bis(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261927
4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide
CID 46850782
cis-4-(4-(methylamino)-6-(piperidin-1-yl)-1,3,5-triazin-2-ylamino)-N-(2-(trifluoromethyl)benzyl)cyclohexanecarboxamide
CID 59242527
4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 59242528
4-[[4-[2-(dimethylamino)ethyl-methylamino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 59242532
4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 164624823
4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide
CID 46848424
4-[[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-methylbenzamide
CID 46848769

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 164629072) is 4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is CNc1nc(NCc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is XONSMPLUPHZHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O/c1-29-22-32-23(34-24(33-22)36-13-11-35(2)12-14-36)31-15-17-7-9-18(10-8-17)21(37)30-16-19-5-3-4-6-20(19)25(26,27)28/h3-10H,11-16H2,1-2H3,(H,30,37)(H2,29,31,32,33,34).
What are the key properties of 4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 514.56 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 164629072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).