2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one

C28H34FN6O3PS2 — CID 155014230

About 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one (PubChem CID 155014230) has the molecular formula C28H34FN6O3PS2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one
• PubChem CID: 155014230
• Molecular Formula: C28H34FN6O3PS2
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.19
• IUPAC Name: 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one
• SMILES: CC(C)C(OP(O)(=S)S)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O
• InChI: InChI=1S/C28H34FN6O3PS2/c1-19(2)26(38-39(37,40)41)35-25(36)12-15-30-27(35)32(3)22-13-16-33(17-14-22)28-31-23-6-4-5-7-24(23)34(28)18-20-8-10-21(29)11-9-20/h4-12,15,19,22,26H,13-14,16-18H2,1-3H3,(H2,37,40,41)
• InChIKey: ZKOBDYPQQDPEFI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 88.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one?

The IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one (CID 155014230) is 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one.

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

The canonical SMILES for 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one is CC(C)C(OP(O)(=S)S)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-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one?

The InChIKey is ZKOBDYPQQDPEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN6O3PS2/c1-19(2)26(38-39(37,40)41)35-25(36)12-15-30-27(35)32(3)22-13-16-33(17-14-22)28-31-23-6-4-5-7-24(23)34(28)18-20-8-10-21(29)11-9-20/h4-12,15,19,22,26H,13-14,16-18H2,1-3H3,(H2,37,40,41).

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

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-3-[1-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one has a molecular weight of 616.73 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[hydroxy(sulfanyl)phosphinothioyl]oxy-2-methylpropyl]pyrimidin-4-one is sourced from PubChem (CID 155014230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).