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

C30H30F2N6O5S — CID 166652896

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

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 166652896) has the molecular formula C30H30F2N6O5S and a molecular weight of 624.67 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 166652896
• Molecular Formula: C30H30F2N6O5S
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.20
• IUPAC Name: 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ccnc3S(C)(=O)=O)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H30F2N6O5S/c1-6-23(40)36-12-13-37(17(4)15-36)27-19-14-21(32)25(24-20(31)8-7-9-22(24)39)34-28(19)38(30(41)35-27)26-18(16(2)3)10-11-33-29(26)44(5,42)43/h6-11,14,16-17,39H,1,12-13,15H2,2-5H3/t17-/m0/s1
• InChIKey: FKDBYLGGQRENKY-KRWDZBQOSA-N
• XLogP: 3.58
• TPSA: 138.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 166652896) is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ccnc3S(C)(=O)=O)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.

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

The InChIKey is FKDBYLGGQRENKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H30F2N6O5S/c1-6-23(40)36-12-13-37(17(4)15-36)27-19-14-21(32)25(24-20(31)8-7-9-22(24)39)34-28(19)38(30(41)35-27)26-18(16(2)3)10-11-33-29(26)44(5,42)43/h6-11,14,16-17,39H,1,12-13,15H2,2-5H3/t17-/m0/s1.

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

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 624.67 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 166652896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).