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

C31H35FN6O2 — CID 58579319

IUPAC3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one
SMILESCN(c1nccc(=O)n1C(=O)C1CCCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=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
InChIKeyVKVPWVYCBZRHKG-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.11
Rot. Bonds6

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 Name3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one
PubChem CID58579319
Molecular FormulaC31H35FN6O2
Molecular Weight542.66 g/mol
Exact Mass542.28
IUPAC Name3-(cyclohexanecarbonyl)-2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]pyrimidin-4-one
SMILESCN(c1nccc(=O)n1C(=O)C1CCCCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=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
InChIKeyVKVPWVYCBZRHKG-UHFFFAOYSA-N
XLogP5.11
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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).