2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one

C33H40FN6O4P — CID 166690920

About 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one (PubChem CID 166690920) has the molecular formula C33H40FN6O4P and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one
• PubChem CID: 166690920
• Molecular Formula: C33H40FN6O4P
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.28
• IUPAC Name: 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one
• SMILES: CC(OP(=O)(CO)C1CCC12CC2)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O
• InChI: InChI=1S/C33H40FN6O4P/c1-23(44-45(43,22-41)29-11-15-33(29)16-17-33)40-30(42)12-18-35-31(40)37(2)26-13-19-38(20-14-26)32-36-27-5-3-4-6-28(27)39(32)21-24-7-9-25(34)10-8-24/h3-10,12,18,23,26,29,41H,11,13-17,19-22H2,1-2H3
• InChIKey: FPPBIDDAZZLOSR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one?

The IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one (CID 166690920) is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one.

What is the SMILES notation for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one?

The canonical SMILES for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one is CC(OP(=O)(CO)C1CCC12CC2)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O.

What is the InChIKey of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one?

The InChIKey is FPPBIDDAZZLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN6O4P/c1-23(44-45(43,22-41)29-11-15-33(29)16-17-33)40-30(42)12-18-35-31(40)37(2)26-13-19-38(20-14-26)32-36-27-5-3-4-6-28(27)39(32)21-24-7-9-25(34)10-8-24/h3-10,12,18,23,26,29,41H,11,13-17,19-22H2,1-2H3.

What are the key properties of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one?

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one has a molecular weight of 634.69 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxymethyl(spiro[2.3]hexan-6-yl)phosphoryl]oxyethyl]pyrimidin-4-one is sourced from PubChem (CID 166690920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).