N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C47H54FN9O6S2 — CID 172570327

About N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172570327) has the molecular formula C47H54FN9O6S2 and a molecular weight of 924.14 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172570327
• Molecular Formula: C47H54FN9O6S2
• Molecular Weight: 924.14 g/mol
• Exact Mass: 923.36
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(C(=O)C5CCN(c6cc([C@H]7CCC(=O)NC7=O)ccn6)CC5)CC4)c3)n2)c1F
• InChI: InChI=1S/C47H54FN9O6S2/c1-5-26-65(61,62)55-36-11-7-10-35(40(36)48)41-42(64-45(54-41)47(2,3)4)37-15-21-50-46(52-37)51-31-8-6-9-33(28-31)63-32-18-24-57(25-19-32)44(60)29-16-22-56(23-17-29)38-27-30(14-20-49-38)34-12-13-39(58)53-43(34)59/h6-11,14-15,20-21,27-29,32,34,55H,5,12-13,16-19,22-26H2,1-4H3,(H,50,51,52)(H,53,58,59)/t34-/m1/s1
• InChIKey: BEEOCPJCHOZWJN-UUWRZZSWSA-N
• XLogP: 7.80
• TPSA: 188.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.14
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172570327) is N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3cccc(OC4CCN(C(=O)C5CCN(c6cc([C@H]7CCC(=O)NC7=O)ccn6)CC5)CC4)c3)n2)c1F.

What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is BEEOCPJCHOZWJN-UUWRZZSWSA-N. The full InChI is InChI=1S/C47H54FN9O6S2/c1-5-26-65(61,62)55-36-11-7-10-35(40(36)48)41-42(64-45(54-41)47(2,3)4)37-15-21-50-46(52-37)51-31-8-6-9-33(28-31)63-32-18-24-57(25-19-32)44(60)29-16-22-56(23-17-29)38-27-30(14-20-49-38)34-12-13-39(58)53-43(34)59/h6-11,14-15,20-21,27-29,32,34,55H,5,12-13,16-19,22-26H2,1-4H3,(H,50,51,52)(H,53,58,59)/t34-/m1/s1.

What are the key properties of N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 924.14 g/mol, XLogP of 7.80, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-tert-butyl-5-[2-[3-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172570327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).