4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

C29H28F3N7O — CID 156627966

About 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 156627966) has the molecular formula C29H28F3N7O and a molecular weight of 547.59 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 156627966
• Molecular Formula: C29H28F3N7O
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.23
• IUPAC Name: 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(c3ccc(F)cc3)c3cccc(C(F)F)n3)C[C@@H]1C)nc(=O)n2C
• InChI: InChI=1S/C29H28F3N7O/c1-5-20-16-38(28-25-23(37(4)29(40)36-28)13-14-24(33-3)35-25)17(2)15-39(20)26(18-9-11-19(30)12-10-18)21-7-6-8-22(34-21)27(31)32/h6-14,17,20,26-27H,5,15-16H2,1-2,4H3/t17-,20+,26?/m0/s1
• InChIKey: QMESYEQPGMOXDK-UWSKGAQYSA-N
• XLogP: 5.43
• TPSA: 71.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 156627966) is 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(c3ccc(F)cc3)c3cccc(C(F)F)n3)C[C@@H]1C)nc(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The InChIKey is QMESYEQPGMOXDK-UWSKGAQYSA-N. The full InChI is InChI=1S/C29H28F3N7O/c1-5-20-16-38(28-25-23(37(4)29(40)36-28)13-14-24(33-3)35-25)17(2)15-39(20)26(18-9-11-19(30)12-10-18)21-7-6-8-22(34-21)27(31)32/h6-14,17,20,26-27H,5,15-16H2,1-2,4H3/t17-,20+,26?/m0/s1.

What are the key properties of 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 547.59 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 156627966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).