1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C31H29F2N5O4S — CID 156805796

About 1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156805796) has the molecular formula C31H29F2N5O4S and a molecular weight of 605.67 g/mol. Its IUPAC name is 1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 156805796
• Molecular Formula: C31H29F2N5O4S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.19
• IUPAC Name: 1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)cccc3S(C)(=O)=O)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H29F2N5O4S/c1-4-26(39)36-14-15-37(18(2)17-36)29-22-16-24(33)27(21-8-5-6-10-23(21)32)34-30(22)38(31(40)35-29)28-20(19-12-13-19)9-7-11-25(28)43(3,41)42/h4-11,16,18-19H,1,12-15,17H2,2-3H3/t18-/m0/s1
• InChIKey: RCLVWADATBWODX-SFHVURJKSA-N
• XLogP: 4.23
• TPSA: 105.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 156805796) is 1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)cccc3S(C)(=O)=O)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1.

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

The InChIKey is RCLVWADATBWODX-SFHVURJKSA-N. The full InChI is InChI=1S/C31H29F2N5O4S/c1-4-26(39)36-14-15-37(18(2)17-36)29-22-16-24(33)27(21-8-5-6-10-23(21)32)34-30(22)38(31(40)35-29)28-20(19-12-13-19)9-7-11-25(28)43(3,41)42/h4-11,16,18-19H,1,12-15,17H2,2-3H3/t18-/m0/s1.

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

1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 605.67 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156805796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).