3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one

C31H35FN6O2 — CID 58579319

About 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one

3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one (PubChem CID 58579319) has the molecular formula C31H35FN6O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one
• PubChem CID: 58579319
• Molecular Formula: C31H35FN6O2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.28
• IUPAC Name: 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one
• SMILES: CN(c1nccc(=O)n1C(=O)C1CCCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C31H35FN6O2/c1-35(30-33-18-15-28(39)38(30)29(40)23-7-3-2-4-8-23)25-16-19-36(20-17-25)31-34-26-9-5-6-10-27(26)37(31)21-22-11-13-24(32)14-12-22/h5-6,9-15,18,23,25H,2-4,7-8,16-17,19-21H2,1H3
• InChIKey: VKVPWVYCBZRHKG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 76.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one?

The IUPAC name of 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one (CID 58579319) is 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one.

What is the SMILES notation for 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one?

The canonical SMILES for 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one is CN(c1nccc(=O)n1C(=O)C1CCCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1.

What is the InChIKey of 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one?

The InChIKey is VKVPWVYCBZRHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O2/c1-35(30-33-18-15-28(39)38(30)29(40)23-7-3-2-4-8-23)25-16-19-36(20-17-25)31-34-26-9-5-6-10-27(26)37(31)21-22-11-13-24(32)14-12-22/h5-6,9-15,18,23,25H,2-4,7-8,16-17,19-21H2,1H3.

What are the key properties of 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one?

3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one has a molecular weight of 542.66 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one is sourced from PubChem (CID 58579319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).