N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

C27H29F3N6O2S2 — CID 149289199

About N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 149289199) has the molecular formula C27H29F3N6O2S2 and a molecular weight of 590.70 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
• PubChem CID: 149289199
• Molecular Formula: C27H29F3N6O2S2
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.17
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
• SMILES: CCNCCNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
• InChI: InChI=1S/C27H29F3N6O2S2/c1-5-31-13-14-33-26-32-12-11-20(34-26)24-23(35-25(39-24)27(2,3)4)17-7-6-8-19(22(17)30)36-40(37,38)21-15-16(28)9-10-18(21)29/h6-12,15,31,36H,5,13-14H2,1-4H3,(H,32,33,34)
• InChIKey: XUMRIONKEDDGLT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
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 N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (CID 149289199) is N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is CCNCCNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1.

What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?

The InChIKey is XUMRIONKEDDGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2S2/c1-5-31-13-14-33-26-32-12-11-20(34-26)24-23(35-25(39-24)27(2,3)4)17-7-6-8-19(22(17)30)36-40(37,38)21-15-16(28)9-10-18(21)29/h6-12,15,31,36H,5,13-14H2,1-4H3,(H,32,33,34).

What are the key properties of N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?

N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 590.70 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-tert-butyl-5-[2-[2-(ethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 149289199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).