1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

C27H23BrF2N6O3S — CID 167088345

About 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 167088345) has the molecular formula C27H23BrF2N6O3S and a molecular weight of 629.49 g/mol. Its IUPAC name is 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 167088345
• Molecular Formula: C27H23BrF2N6O3S
• Molecular Weight: 629.49 g/mol
• Exact Mass: 628.07
• IUPAC Name: 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3Br)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1
• InChI: InChI=1S/C27H23BrF2N6O3S/c1-4-20(38)34-10-11-35(14(2)13-34)25-15-12-17(30)22(21-16(29)6-5-7-18(21)37)32-26(15)36(27(39)33-25)23-19(40-3)8-9-31-24(23)28/h4-9,12,14,37H,1,10-11,13H2,2-3H3
• InChIKey: DCSIPZSTYYLUFR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.49
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 167088345) is 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3Br)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1.

What is the InChIKey of 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is DCSIPZSTYYLUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF2N6O3S/c1-4-20(38)34-10-11-35(14(2)13-34)25-15-12-17(30)22(21-16(29)6-5-7-18(21)37)32-26(15)36(27(39)33-25)23-19(40-3)8-9-31-24(23)28/h4-9,12,14,37H,1,10-11,13H2,2-3H3.

What are the key properties of 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 629.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-4-methylsulfanyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 167088345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).