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

C46H58FN7O5S2 — CID 172570187

IUPACN-[3-[2-tert-butyl-5-[2-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CC4(CCN(CC5CCC(Oc6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)C3)n2)c1F
InChIInChI=1S/C46H58FN7O5S2/c1-5-25-61(57,58)53-36-8-6-7-35(39(36)47)40-41(60-43(52-40)45(2,3)4)37-19-22-48-44(50-37)49-31-26-46(27-31)20-23-54(24-21-46)28-29-9-13-32(14-10-29)59-33-15-11-30(12-16-33)34-17-18-38(55)51-42(34)56/h6-8,11-12,15-16,19,22,29,31-32,34,53H,5,9-10,13-14,17-18,20-21,23-28H2,1-4H3,(H,48,49,50)(H,51,55,56)/t29?,32?,34-/m0/s1
InChIKeyZHUBISONYAKHGH-DSCISJKQSA-N
MW872.15 g/mol
LogP8.67
Rot. Bonds13

About N-[3-[2-tert-butyl-5-[2-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172570187) has the molecular formula C46H58FN7O5S2 and a molecular weight of 872.15 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]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 NameN-[3-[2-tert-butyl-5-[2-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID172570187
Molecular FormulaC46H58FN7O5S2
Molecular Weight872.15 g/mol
Exact Mass871.39
IUPAC NameN-[3-[2-tert-butyl-5-[2-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CC4(CCN(CC5CCC(Oc6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)C3)n2)c1F
InChIInChI=1S/C46H58FN7O5S2/c1-5-25-61(57,58)53-36-8-6-7-35(39(36)47)40-41(60-43(52-40)45(2,3)4)37-19-22-48-44(50-37)49-31-26-46(27-31)20-23-54(24-21-46)28-29-9-13-32(14-10-29)59-33-15-11-30(12-16-33)34-17-18-38(55)51-42(34)56/h6-8,11-12,15-16,19,22,29,31-32,34,53H,5,9-10,13-14,17-18,20-21,23-28H2,1-4H3,(H,48,49,50)(H,51,55,56)/t29?,32?,34-/m0/s1
InChIKeyZHUBISONYAKHGH-DSCISJKQSA-N
XLogP8.67
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.15
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[2-tert-butyl-5-[2-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172570187) is N-[3-[2-tert-butyl-5-[2-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]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(CC5CCC(Oc6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)C3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]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 ZHUBISONYAKHGH-DSCISJKQSA-N. The full InChI is InChI=1S/C46H58FN7O5S2/c1-5-25-61(57,58)53-36-8-6-7-35(39(36)47)40-41(60-43(52-40)45(2,3)4)37-19-22-48-44(50-37)49-31-26-46(27-31)20-23-54(24-21-46)28-29-9-13-32(14-10-29)59-33-15-11-30(12-16-33)34-17-18-38(55)51-42(34)56/h6-8,11-12,15-16,19,22,29,31-32,34,53H,5,9-10,13-14,17-18,20-21,23-28H2,1-4H3,(H,48,49,50)(H,51,55,56)/t29?,32?,34-/m0/s1.
What are the key properties of N-[3-[2-tert-butyl-5-[2-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]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-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]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 872.15 g/mol, XLogP of 8.67, 13 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-[[7-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]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 172570187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).