4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide

C31H28F3N7O2 — CID 155689173

About 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide

4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 155689173) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 155689173
• Molecular Formula: C31H28F3N7O2
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.23
• IUPAC Name: 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide
• SMILES: CNCCc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cncc(-c5oncc5C)c4)n3)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H28F3N7O2/c1-18-4-6-21(29(42)39-26-7-5-20(8-10-35-3)12-24(26)31(32,33)34)14-27(18)41-30-37-11-9-25(40-30)22-13-23(17-36-16-22)28-19(2)15-38-43-28/h4-7,9,11-17,35H,8,10H2,1-3H3,(H,39,42)(H,37,40,41)
• InChIKey: BDRDRPWHPBDVRJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 117.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide (CID 155689173) is 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide is CNCCc1ccc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cncc(-c5oncc5C)c4)n3)c2)c(C(F)(F)F)c1.

What is the InChIKey of 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide?

The InChIKey is BDRDRPWHPBDVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c1-18-4-6-21(29(42)39-26-7-5-20(8-10-35-3)12-24(26)31(32,33)34)14-27(18)41-30-37-11-9-25(40-30)22-13-23(17-36-16-22)28-19(2)15-38-43-28/h4-7,9,11-17,35H,8,10H2,1-3H3,(H,39,42)(H,37,40,41).

What are the key properties of 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide?

4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 587.61 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[2-(methylamino)ethyl]-2-(trifluoromethyl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 155689173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).