4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide

C44H54FN9O5S2 — CID 172570246

About 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide

4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide (PubChem CID 172570246) has the molecular formula C44H54FN9O5S2 and a molecular weight of 872.11 g/mol. Its IUPAC name is 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide
• PubChem CID: 172570246
• Molecular Formula: C44H54FN9O5S2
• Molecular Weight: 872.11 g/mol
• Exact Mass: 871.37
• IUPAC Name: 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CC4(C3)CN(CC3CCN(c5ccc(C(=O)N[C@@H]6CCC(=O)NC6=O)cc5)CC3)C4)n2)c1F
• InChI: InChI=1S/C44H54FN9O5S2/c1-5-21-61(58,59)52-32-8-6-7-31(36(32)45)37-38(60-41(51-37)43(2,3)4)33-15-18-46-42(49-33)47-29-22-44(23-29)25-53(26-44)24-27-16-19-54(20-17-27)30-11-9-28(10-12-30)39(56)48-34-13-14-35(55)50-40(34)57/h6-12,15,18,27,29,34,52H,5,13-14,16-17,19-26H2,1-4H3,(H,48,56)(H,46,47,49)(H,50,55,57)/t34-/m1/s1
• InChIKey: ZRTUTVNUSIIGOY-UUWRZZSWSA-N
• XLogP: 6.18
• TPSA: 178.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.11
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide?

The IUPAC name of 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide (CID 172570246) is 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide.

What is the SMILES notation for 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide?

The canonical SMILES for 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CC4(C3)CN(CC3CCN(c5ccc(C(=O)N[C@@H]6CCC(=O)NC6=O)cc5)CC3)C4)n2)c1F.

What is the InChIKey of 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide?

The InChIKey is ZRTUTVNUSIIGOY-UUWRZZSWSA-N. The full InChI is InChI=1S/C44H54FN9O5S2/c1-5-21-61(58,59)52-32-8-6-7-31(36(32)45)37-38(60-41(51-37)43(2,3)4)33-15-18-46-42(49-33)47-29-22-44(23-29)25-53(26-44)24-27-16-19-54(20-17-27)30-11-9-28(10-12-30)39(56)48-34-13-14-35(55)50-40(34)57/h6-12,15,18,27,29,34,52H,5,13-14,16-17,19-26H2,1-4H3,(H,48,56)(H,46,47,49)(H,50,55,57)/t34-/m1/s1.

What are the key properties of 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide?

4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide has a molecular weight of 872.11 g/mol, XLogP of 6.18, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptan-2-yl]methyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide is sourced from PubChem (CID 172570246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).