4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide

C29H29F3N8O — CID 69231860

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 69231860) has the molecular formula C29H29F3N8O and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69231860
• Molecular Formula: C29H29F3N8O
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.24
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H29F3N8O/c1-19-16-35-26(15-25(19)37-28-34-9-7-24(36-28)21-4-3-8-33-17-21)38-27(41)20-5-6-22(23(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H2,34,35,36,37,38,41)
• InChIKey: JUAVKTQBRPGZHQ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide (CID 69231860) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JUAVKTQBRPGZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O/c1-19-16-35-26(15-25(19)37-28-34-9-7-24(36-28)21-4-3-8-33-17-21)38-27(41)20-5-6-22(23(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H2,34,35,36,37,38,41).

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 562.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69231860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).