4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide

C32H29F3N6O3S2 — CID 58575953

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

4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 58575953) has the molecular formula C32H29F3N6O3S2 and a molecular weight of 666.75 g/mol. Its IUPAC name is 4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 58575953
• Molecular Formula: C32H29F3N6O3S2
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.17
• IUPAC Name: 4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: CC(C)c1nc(-c2cc(F)cc(NS(=O)(=O)c3ccc(F)cc3)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1
• InChI: InChI=1S/C32H29F3N6O3S2/c1-19(2)31-39-29(20-15-22(34)17-24(16-20)40-46(42,43)25-6-3-21(33)4-7-25)30(45-31)27-9-10-36-32(38-27)37-23-5-8-28(26(35)18-23)41-11-13-44-14-12-41/h3-10,15-19,40H,11-14H2,1-2H3,(H,36,37,38)
• InChIKey: XLPWUTURVLGBEF-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 58575953) is 4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is CC(C)c1nc(-c2cc(F)cc(NS(=O)(=O)c3ccc(F)cc3)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)s1.

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

The InChIKey is XLPWUTURVLGBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3S2/c1-19(2)31-39-29(20-15-22(34)17-24(16-20)40-46(42,43)25-6-3-21(33)4-7-25)30(45-31)27-9-10-36-32(38-27)37-23-5-8-28(26(35)18-23)41-11-13-44-14-12-41/h3-10,15-19,40H,11-14H2,1-2H3,(H,36,37,38).

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

4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 666.75 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-fluoro-5-[5-[2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58575953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).