3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C31H29F3N6O — CID 51037823

About 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 51037823) has the molecular formula C31H29F3N6O and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 51037823
• Molecular Formula: C31H29F3N6O
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.24
• IUPAC Name: 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C31H29F3N6O/c1-20-8-10-24(12-23(20)11-9-22-16-35-30(36-17-22)39-26-6-4-3-5-7-26)29(41)38-27-13-25(31(32,33)34)14-28(15-27)40-18-21(2)37-19-40/h8,10,12-19,26H,3-7H2,1-2H3,(H,38,41)(H,35,36,39)
• InChIKey: JMMFXXPAQAEXJE-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 51037823) is 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NC5CCCCC5)nc4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JMMFXXPAQAEXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O/c1-20-8-10-24(12-23(20)11-9-22-16-35-30(36-17-22)39-26-6-4-3-5-7-26)29(41)38-27-13-25(31(32,33)34)14-28(15-27)40-18-21(2)37-19-40/h8,10,12-19,26H,3-7H2,1-2H3,(H,38,41)(H,35,36,39).

What are the key properties of 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 558.61 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 51037823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).