N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione

C45H52FN9O4S2 — CID 172570291

About N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione

N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione (PubChem CID 172570291) has the molecular formula C45H52FN9O4S2 and a molecular weight of 866.10 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione
• PubChem CID: 172570291
• Molecular Formula: C45H52FN9O4S2
• Molecular Weight: 866.10 g/mol
• Exact Mass: 865.36
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione
• SMILES: CCCS(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(C(=O)C5CN(c6ccccn6)C5)CC4)cc3)n2)c1F.O=C1CCCC(=O)N1
• InChI: InChI=1S/C40H45FN8O2S2.C5H7NO2/c1-5-23-53(51)47-31-10-8-9-30(34(31)41)35-36(52-38(46-35)40(2,3)4)32-16-20-43-39(45-32)44-29-14-12-26(13-15-29)27-17-21-48(22-18-27)37(50)28-24-49(25-28)33-11-6-7-19-42-33;7-4-2-1-3-5(8)6-4/h6-16,19-20,27-28,47H,5,17-18,21-25H2,1-4H3,(H,43,44,45);1-3H2,(H,6,7,8)
• InChIKey: SYUVHQKPJZXZGJ-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 162.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.10
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione (CID 172570291) is N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione.

What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione?

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione is CCCS(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(C(=O)C5CN(c6ccccn6)C5)CC4)cc3)n2)c1F.O=C1CCCC(=O)N1.

What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione?

The InChIKey is SYUVHQKPJZXZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN8O2S2.C5H7NO2/c1-5-23-53(51)47-31-10-8-9-30(34(31)41)35-36(52-38(46-35)40(2,3)4)32-16-20-43-39(45-32)44-29-14-12-26(13-15-29)27-17-21-48(22-18-27)37(50)28-24-49(25-28)33-11-6-7-19-42-33;7-4-2-1-3-5(8)6-4/h6-16,19-20,27-28,47H,5,17-18,21-25H2,1-4H3,(H,43,44,45);1-3H2,(H,6,7,8).

What are the key properties of N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione?

N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione has a molecular weight of 866.10 g/mol, XLogP of 7.98, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione is sourced from PubChem (CID 172570291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).