N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide

C26H26FN5O3S2 — CID 169078568

About N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide

N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide (PubChem CID 169078568) has the molecular formula C26H26FN5O3S2 and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
• PubChem CID: 169078568
• Molecular Formula: C26H26FN5O3S2
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide
• SMILES: CC(=O)Nc1cccc(-c2nc(C34CC(C3)C4)sc2-c2ccnc(NC3CC4(C3)CS(=O)(=O)C4)n2)c1F
• InChI: InChI=1S/C26H26FN5O3S2/c1-14(33)29-18-4-2-3-17(20(18)27)21-22(36-23(32-21)26-7-15(8-26)9-26)19-5-6-28-24(31-19)30-16-10-25(11-16)12-37(34,35)13-25/h2-6,15-16H,7-13H2,1H3,(H,29,33)(H,28,30,31)
• InChIKey: ZAUFLJKKRGJIGH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 113.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

The IUPAC name of N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide (CID 169078568) is N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide.

What is the SMILES notation for N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

The canonical SMILES for N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide is CC(=O)Nc1cccc(-c2nc(C34CC(C3)C4)sc2-c2ccnc(NC3CC4(C3)CS(=O)(=O)C4)n2)c1F.

What is the InChIKey of N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

The InChIKey is ZAUFLJKKRGJIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S2/c1-14(33)29-18-4-2-3-17(20(18)27)21-22(36-23(32-21)26-7-15(8-26)9-26)19-5-6-28-24(31-19)30-16-10-25(11-16)12-37(34,35)13-25/h2-6,15-16H,7-13H2,1H3,(H,29,33)(H,28,30,31).

What are the key properties of N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide?

N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide has a molecular weight of 539.66 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(1-bicyclo[1.1.1]pentanyl)-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 169078568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).