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

C24H27F3N8O — CID 164624823

IUPAC4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCNc1nc(Nc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C24H27F3N8O/c1-28-21-31-22(33-23(32-21)35-13-11-34(2)12-14-35)30-18-9-7-16(8-10-18)20(36)29-15-17-5-3-4-6-19(17)24(25,26)27/h3-10H,11-15H2,1-2H3,(H,29,36)(H2,28,30,31,32,33)
InChIKeyOSMUMVDIXUZNIP-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.36
Rot. Bonds7

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

4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 164624823) has the molecular formula C24H27F3N8O and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID164624823
Molecular FormulaC24H27F3N8O
Molecular Weight500.53 g/mol
Exact Mass500.23
IUPAC Name4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCNc1nc(Nc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C24H27F3N8O/c1-28-21-31-22(33-23(32-21)35-13-11-34(2)12-14-35)30-18-9-7-16(8-10-18)20(36)29-15-17-5-3-4-6-19(17)24(25,26)27/h3-10H,11-15H2,1-2H3,(H,29,36)(H2,28,30,31,32,33)
InChIKeyOSMUMVDIXUZNIP-UHFFFAOYSA-N
XLogP3.36
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-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]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 164624823) is 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-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]-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]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is CNc1nc(Nc2ccc(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]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is OSMUMVDIXUZNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O/c1-28-21-31-22(33-23(32-21)35-13-11-34(2)12-14-35)30-18-9-7-16(8-10-18)20(36)29-15-17-5-3-4-6-19(17)24(25,26)27/h3-10H,11-15H2,1-2H3,(H,29,36)(H2,28,30,31,32,33).
What are the key properties of 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 500.53 g/mol, XLogP of 3.36, 7 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]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 164624823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).