N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide

C27H27F3N6O2S2 — CID 143891512

About N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide

N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide (PubChem CID 143891512) has the molecular formula C27H27F3N6O2S2 and a molecular weight of 588.68 g/mol. Its IUPAC name is N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide
• PubChem CID: 143891512
• Molecular Formula: C27H27F3N6O2S2
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.16
• IUPAC Name: N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2F)n1
• InChI: InChI=1S/C27H27F3N6O2S2/c1-15(37)31-12-13-33-26-32-11-10-20(34-26)24-23(35-25(39-24)27(2,3)4)17-6-5-7-19(22(17)30)36-40(38)21-14-16(28)8-9-18(21)29/h5-11,14,36H,12-13H2,1-4H3,(H,31,37)(H,32,33,34)
• InChIKey: POZMDXPRFZZNSE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide (CID 143891512) is N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)c3cc(F)ccc3F)c2F)n1.

What is the InChIKey of N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide?

The InChIKey is POZMDXPRFZZNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2S2/c1-15(37)31-12-13-33-26-32-11-10-20(34-26)24-23(35-25(39-24)27(2,3)4)17-6-5-7-19(22(17)30)36-40(38)21-14-16(28)8-9-18(21)29/h5-11,14,36H,12-13H2,1-4H3,(H,31,37)(H,32,33,34).

What are the key properties of N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide?

N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide has a molecular weight of 588.68 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfinylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]acetamide is sourced from PubChem (CID 143891512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).