2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C29H31F3N6O2S2 — CID 163708901

About 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 163708901) has the molecular formula C29H31F3N6O2S2 and a molecular weight of 616.74 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 163708901
• Molecular Formula: C29H31F3N6O2S2
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.19
• IUPAC Name: 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: CC(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(NCCCN3CCCC3)n2)s1
• InChI: InChI=1S/C29H31F3N6O2S2/c1-18(2)28-36-26(27(41-28)23-11-13-34-29(35-23)33-12-6-16-38-14-3-4-15-38)20-7-5-8-22(25(20)32)37-42(39,40)24-17-19(30)9-10-21(24)31/h5,7-11,13,17-18,37H,3-4,6,12,14-16H2,1-2H3,(H,33,34,35)
• InChIKey: KHLVFKHDHWOPAO-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 163708901) is 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CC(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(NCCCN3CCCC3)n2)s1.

What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The InChIKey is KHLVFKHDHWOPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2S2/c1-18(2)28-36-26(27(41-28)23-11-13-34-29(35-23)33-12-6-16-38-14-3-4-15-38)20-7-5-8-22(25(20)32)37-42(39,40)24-17-19(30)9-10-21(24)31/h5,7-11,13,17-18,37H,3-4,6,12,14-16H2,1-2H3,(H,33,34,35).

What are the key properties of 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 616.74 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-[2-fluoro-3-[2-propan-2-yl-5-[2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 163708901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).