N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C48H58FN9O5S2 — CID 172570202

About N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172570202) has the molecular formula C48H58FN9O5S2 and a molecular weight of 924.18 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172570202
• Molecular Formula: C48H58FN9O5S2
• Molecular Weight: 924.18 g/mol
• Exact Mass: 923.40
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]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(NC3CC4(CCN(CC5CCN(c6ccc7c(=O)n([C@@H]8CCC(=O)NC8=O)ccc7c6)CC5)CC4)C3)n2)c1F
• InChI: InChI=1S/C48H58FN9O5S2/c1-5-25-65(62,63)55-36-8-6-7-35(40(36)49)41-42(64-45(54-41)47(2,3)4)37-13-19-50-46(52-37)51-32-27-48(28-32)17-23-56(24-18-48)29-30-14-20-57(21-15-30)33-9-10-34-31(26-33)16-22-58(44(34)61)38-11-12-39(59)53-43(38)60/h6-10,13,16,19,22,26,30,32,38,55H,5,11-12,14-15,17-18,20-21,23-25,27-29H2,1-4H3,(H,50,51,52)(H,53,59,60)/t38-/m1/s1
• InChIKey: WWUWSOQOGYQTRE-KXQOOQHDSA-N
• XLogP: 7.72
• TPSA: 171.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.18
LogP ≤ 5	7.72
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-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172570202) is N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]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-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]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(NC3CC4(CCN(CC5CCN(c6ccc7c(=O)n([C@@H]8CCC(=O)NC8=O)ccc7c6)CC5)CC4)C3)n2)c1F.

What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is WWUWSOQOGYQTRE-KXQOOQHDSA-N. The full InChI is InChI=1S/C48H58FN9O5S2/c1-5-25-65(62,63)55-36-8-6-7-35(40(36)49)41-42(64-45(54-41)47(2,3)4)37-13-19-50-46(52-37)51-32-27-48(28-32)17-23-56(24-18-48)29-30-14-20-57(21-15-30)33-9-10-34-31(26-33)16-22-58(44(34)61)38-11-12-39(59)53-43(38)60/h6-10,13,16,19,22,26,30,32,38,55H,5,11-12,14-15,17-18,20-21,23-25,27-29H2,1-4H3,(H,50,51,52)(H,53,59,60)/t38-/m1/s1.

What are the key properties of N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[2-tert-butyl-5-[2-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 924.18 g/mol, XLogP of 7.72, 12 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-[[7-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172570202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).