3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide

C28H27F3N8O — CID 155689009

About 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide

3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide (PubChem CID 155689009) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 155689009
• Molecular Formula: C28H27F3N8O
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.23
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1ncc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C28H27F3N8O/c1-18-25(37-27-33-7-5-24(36-27)19-4-3-6-32-16-19)15-22(17-34-18)35-26(40)20-12-21(28(29,30)31)14-23(13-20)39-10-8-38(2)9-11-39/h3-7,12-17H,8-11H2,1-2H3,(H,35,40)(H,33,36,37)
• InChIKey: IQBXCTSXEVPYBZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide (CID 155689009) is 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide?

The InChIKey is IQBXCTSXEVPYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-18-25(37-27-33-7-5-24(36-27)19-4-3-6-32-16-19)15-22(17-34-18)35-26(40)20-12-21(28(29,30)31)14-23(13-20)39-10-8-38(2)9-11-39/h3-7,12-17H,8-11H2,1-2H3,(H,35,40)(H,33,36,37).

What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide?

3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 548.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155689009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).