N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C45H54FN9O6S2 — CID 172569706

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569706) has the molecular formula C45H54FN9O6S2 and a molecular weight of 900.12 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172569706
• Molecular Formula: C45H54FN9O6S2
• Molecular Weight: 900.12 g/mol
• Exact Mass: 899.36
• IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4(C)CCN(C(=O)C5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C45H54FN9O6S2/c1-3-27-63(60,61)52-34-6-4-5-33(37(34)46)38-39(35-13-20-48-44(47)49-35)62-41(51-38)29-14-23-55(24-15-29)43(59)45(2)18-25-54(26-19-45)42(58)30-16-21-53(22-17-30)31-9-7-28(8-10-31)32-11-12-36(56)50-40(32)57/h4-10,13,20,29-30,32,52H,3,11-12,14-19,21-27H2,1-2H3,(H2,47,48,49)(H,50,56,57)/t32-/m1/s1
• InChIKey: ROSFMGMOFAPWSS-JGCGQSQUSA-N
• XLogP: 5.91
• TPSA: 200.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.12
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569706) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4(C)CCN(C(=O)C5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is ROSFMGMOFAPWSS-JGCGQSQUSA-N. The full InChI is InChI=1S/C45H54FN9O6S2/c1-3-27-63(60,61)52-34-6-4-5-33(37(34)46)38-39(35-13-20-48-44(47)49-35)62-41(51-38)29-14-23-55(24-15-29)43(59)45(2)18-25-54(26-19-45)42(58)30-16-21-53(22-17-30)31-9-7-28(8-10-31)32-11-12-36(56)50-40(32)57/h4-10,13,20,29-30,32,52H,3,11-12,14-19,21-27H2,1-2H3,(H2,47,48,49)(H,50,56,57)/t32-/m1/s1.

What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 900.12 g/mol, XLogP of 5.91, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[1-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidine-4-carbonyl]-4-methylpiperidine-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).