4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C32H36ClFN6O2 — CID 164515236

About 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164515236) has the molecular formula C32H36ClFN6O2 and a molecular weight of 591.13 g/mol. Its IUPAC name is 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 164515236
• Molecular Formula: C32H36ClFN6O2
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.26
• IUPAC Name: 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: CCc1cc(C)c(-n2c(=O)nc(N3C[C@H](C)N(C(C)=O)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)n1
• InChI: InChI=1S/C32H36ClFN6O2/c1-8-22-13-18(4)29(27(35-22)17(2)3)40-31-24(14-25(33)28(36-31)23-11-9-10-12-26(23)34)30(37-32(40)42)39-16-19(5)38(21(7)41)15-20(39)6/h9-14,17,19-20H,8,15-16H2,1-7H3/t19-,20-/m0/s1
• InChIKey: YLBPDYXXSTYSLW-PMACEKPBSA-N
• XLogP: 6.07
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 164515236) is 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is CCc1cc(C)c(-n2c(=O)nc(N3C[C@H](C)N(C(C)=O)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c(C(C)C)n1.

What is the InChIKey of 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is YLBPDYXXSTYSLW-PMACEKPBSA-N. The full InChI is InChI=1S/C32H36ClFN6O2/c1-8-22-13-18(4)29(27(35-22)17(2)3)40-31-24(14-25(33)28(36-31)23-11-9-10-12-26(23)34)30(37-32(40)42)39-16-19(5)38(21(7)41)15-20(39)6/h9-14,17,19-20H,8,15-16H2,1-7H3/t19-,20-/m0/s1.

What are the key properties of 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 591.13 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5S)-4-acetyl-2,5-dimethylpiperazin-1-yl]-6-chloro-1-(6-ethyl-4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164515236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).