4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

C24H29F3N6O — CID 156627952

About 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 156627952) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 156627952
• Molecular Formula: C24H29F3N6O
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.24
• IUPAC Name: 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(CC)C34CC(C(F)(F)F)(C3)C4)C[C@@H]1C)nc(=O)n2C
• InChI: InChI=1S/C24H29F3N6O/c1-6-17(22-11-23(12-22,13-22)24(25,26)27)32-9-15(3)33(10-14(32)2)20-19-16(31(5)21(34)30-20)7-8-18(28-4)29-19/h7-8,14-15,17H,6,9-13H2,1-3,5H3/t14-,15+,17?,22?,23?/m1/s1
• InChIKey: ZPJNPOPLPCEXLY-VTTYASPDSA-N
• XLogP: 4.29
• TPSA: 58.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 156627952) is 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(CC)C34CC(C(F)(F)F)(C3)C4)C[C@@H]1C)nc(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The InChIKey is ZPJNPOPLPCEXLY-VTTYASPDSA-N. The full InChI is InChI=1S/C24H29F3N6O/c1-6-17(22-11-23(12-22,13-22)24(25,26)27)32-9-15(3)33(10-14(32)2)20-19-16(31(5)21(34)30-20)7-8-18(28-4)29-19/h7-8,14-15,17H,6,9-13H2,1-3,5H3/t14-,15+,17?,22?,23?/m1/s1.

What are the key properties of 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 474.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2,5-dimethyl-4-[1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 156627952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).