4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C31H29F3N6O3S — CID 164811468

About 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164811468) has the molecular formula C31H29F3N6O3S and a molecular weight of 622.67 g/mol. Its IUPAC name is 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 164811468
• Molecular Formula: C31H29F3N6O3S
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.20
• IUPAC Name: 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC1CN(C(=O)C(=C)F)CCN1c1nc(=O)n(-c2c(SC)ccnc2C(C)C)c2nc(-c3c(O)cccc3F)c(F)cc12
• InChI: InChI=1S/C31H29F3N6O3S/c1-6-18-15-38(30(42)17(4)32)12-13-39(18)28-19-14-21(34)26(24-20(33)8-7-9-22(24)41)36-29(19)40(31(43)37-28)27-23(44-5)10-11-35-25(27)16(2)3/h6-11,14,16,18,41H,1,4,12-13,15H2,2-3,5H3
• InChIKey: ULYGNQHUVWSRMH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 164811468) is 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC1CN(C(=O)C(=C)F)CCN1c1nc(=O)n(-c2c(SC)ccnc2C(C)C)c2nc(-c3c(O)cccc3F)c(F)cc12.

What is the InChIKey of 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is ULYGNQHUVWSRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O3S/c1-6-18-15-38(30(42)17(4)32)12-13-39(18)28-19-14-21(34)26(24-20(33)8-7-9-22(24)41)36-29(19)40(31(43)37-28)27-23(44-5)10-11-35-25(27)16(2)3/h6-11,14,16,18,41H,1,4,12-13,15H2,2-3,5H3.

What are the key properties of 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 622.67 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164811468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).