4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C28H31F3N10O — CID 90695181

About 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 90695181) has the molecular formula C28H31F3N10O and a molecular weight of 580.62 g/mol. Its IUPAC name is 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 90695181
• Molecular Formula: C28H31F3N10O
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.26
• IUPAC Name: 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1N(c1cc(NCCN2CCN(C)CC2)ncn1)c1ncn[nH]1
• InChI: InChI=1S/C28H31F3N10O/c1-19-6-7-20(26(42)37-22-5-3-4-21(15-22)28(29,30)31)14-23(19)41(27-35-18-36-38-27)25-16-24(33-17-34-25)32-8-9-40-12-10-39(2)11-13-40/h3-7,14-18H,8-13H2,1-2H3,(H,37,42)(H,32,33,34)(H,35,36,38)
• InChIKey: BJLGWRHMTVGLPL-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 118.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 90695181) is 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1N(c1cc(NCCN2CCN(C)CC2)ncn1)c1ncn[nH]1.

What is the InChIKey of 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is BJLGWRHMTVGLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N10O/c1-19-6-7-20(26(42)37-22-5-3-4-21(15-22)28(29,30)31)14-23(19)41(27-35-18-36-38-27)25-16-24(33-17-34-25)32-8-9-40-12-10-39(2)11-13-40/h3-7,14-18H,8-13H2,1-2H3,(H,37,42)(H,32,33,34)(H,35,36,38).

What are the key properties of 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 580.62 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-(1H-1,2,4-triazol-5-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 90695181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).