[3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide

C32H34F2N6O6S2 — CID 175270668

About [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide

[3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 175270668) has the molecular formula C32H34F2N6O6S2 and a molecular weight of 700.79 g/mol. Its IUPAC name is [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide
• PubChem CID: 175270668
• Molecular Formula: C32H34F2N6O6S2
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.19
• IUPAC Name: [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cccc3S(C)(=O)=O)c3nc(-c4c(F)cccc4CS(N)(=O)=O)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H34F2N6O6S2/c1-6-26(41)38-13-14-39(19(4)16-38)30-22-15-24(34)28(27-20(17-48(35,45)46)9-7-11-23(27)33)36-31(22)40(32(42)37-30)29-21(18(2)3)10-8-12-25(29)47(5,43)44/h6-12,15,18-19H,1,13-14,16-17H2,2-5H3,(H2,35,45,46)/t19-/m0/s1
• InChIKey: DINMOLSSCCFQIP-IBGZPJMESA-N
• XLogP: 3.26
• TPSA: 165.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	3.26
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 [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide?

The IUPAC name of [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 175270668) is [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

What is the SMILES notation for [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide?

The canonical SMILES for [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cccc3S(C)(=O)=O)c3nc(-c4c(F)cccc4CS(N)(=O)=O)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide?

The InChIKey is DINMOLSSCCFQIP-IBGZPJMESA-N. The full InChI is InChI=1S/C32H34F2N6O6S2/c1-6-26(41)38-13-14-39(19(4)16-38)30-22-15-24(34)28(27-20(17-48(35,45)46)9-7-11-23(27)33)36-31(22)40(32(42)37-30)29-21(18(2)3)10-8-12-25(29)47(5,43)44/h6-12,15,18-19H,1,13-14,16-17H2,2-5H3,(H2,35,45,46)/t19-/m0/s1.

What are the key properties of [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide?

[3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 700.79 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-2-[6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 175270668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).