4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide

C50H61F4N9O6S — CID 177052898

About 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide

4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide (PubChem CID 177052898) has the molecular formula C50H61F4N9O6S and a molecular weight of 992.15 g/mol. Its IUPAC name is 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide.

Molecular Properties

• Compound Name: 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide
• PubChem CID: 177052898
• Molecular Formula: C50H61F4N9O6S
• Molecular Weight: 992.15 g/mol
• Exact Mass: 991.44
• IUPAC Name: 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide
• SMILES: CC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(S(=O)NC3CCC(C(=O)N4CCC(CN5CCC(OCC#Cc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)cc2F)ncc1C(F)(F)F
• InChI: InChI=1S/C50H61F4N9O6S/c1-49(2,67)31-56-28-36(27-55)45-41(50(52,53)54)29-57-48(60-45)58-43-15-13-39(26-42(43)51)70(68)61-37-11-9-35(10-12-37)47(66)63-23-17-33(18-24-63)30-62-21-19-38(20-22-62)69-25-3-4-32-5-7-34(8-6-32)40-14-16-44(64)59-46(40)65/h5-8,13,15,26-29,33,35,37-38,40,61,67H,9-12,14,16-25,30-31,55H2,1-2H3,(H,57,58,60)(H,59,64,65)/b36-27+,56-28+
• InChIKey: AJTYAOWYVZVTBL-OUCYHSHCSA-N
• XLogP: 5.98
• TPSA: 204.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.15
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide?

The IUPAC name of 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide (CID 177052898) is 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide.

What is the SMILES notation for 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide?

The canonical SMILES for 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide is CC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(S(=O)NC3CCC(C(=O)N4CCC(CN5CCC(OCC#Cc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)cc2F)ncc1C(F)(F)F.

What is the InChIKey of 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide?

The InChIKey is AJTYAOWYVZVTBL-OUCYHSHCSA-N. The full InChI is InChI=1S/C50H61F4N9O6S/c1-49(2,67)31-56-28-36(27-55)45-41(50(52,53)54)29-57-48(60-45)58-43-15-13-39(26-42(43)51)70(68)61-37-11-9-35(10-12-37)47(66)63-23-17-33(18-24-63)30-62-21-19-38(20-22-62)69-25-3-4-32-5-7-34(8-6-32)40-14-16-44(64)59-46(40)65/h5-8,13,15,26-29,33,35,37-38,40,61,67H,9-12,14,16-25,30-31,55H2,1-2H3,(H,57,58,60)(H,59,64,65)/b36-27+,56-28+.

What are the key properties of 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide?

4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide has a molecular weight of 992.15 g/mol, XLogP of 5.98, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide is sourced from PubChem (CID 177052898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).