4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C43H49F2N9O4 — CID 172590916

About 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 172590916) has the molecular formula C43H49F2N9O4 and a molecular weight of 793.92 g/mol. Its IUPAC name is 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 172590916
• Molecular Formula: C43H49F2N9O4
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.39
• IUPAC Name: 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(N(c2ncc(F)c(-c3cccc(-n4ccccc4=O)c3)n2)C2CCC(N3CCN(c4ccc(N[C@@H]5CCC(=O)NC5=O)cc4F)CC3)CC2)CC1
• InChI: InChI=1S/C43H49F2N9O4/c44-34-25-29(48-36-16-18-38(55)49-42(36)58)9-17-37(34)52-22-20-51(21-23-52)30-12-14-32(15-13-30)54(31-10-7-27(8-11-31)41(46)57)43-47-26-35(45)40(50-43)28-4-3-5-33(24-28)53-19-2-1-6-39(53)56/h1-6,9,17,19,24-27,30-32,36,48H,7-8,10-16,18,20-23H2,(H2,46,57)(H,49,55,58)/t27?,30?,31?,32?,36-/m1/s1
• InChIKey: IYPBTNHJRKVBKI-PDOTWIAPSA-N
• XLogP: 4.77
• TPSA: 158.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 172590916) is 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is NC(=O)C1CCC(N(c2ncc(F)c(-c3cccc(-n4ccccc4=O)c3)n2)C2CCC(N3CCN(c4ccc(N[C@@H]5CCC(=O)NC5=O)cc4F)CC3)CC2)CC1.

What is the InChIKey of 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is IYPBTNHJRKVBKI-PDOTWIAPSA-N. The full InChI is InChI=1S/C43H49F2N9O4/c44-34-25-29(48-36-16-18-38(55)49-42(36)58)9-17-37(34)52-22-20-51(21-23-52)30-12-14-32(15-13-30)54(31-10-7-27(8-11-31)41(46)57)43-47-26-35(45)40(50-43)28-4-3-5-33(24-28)53-19-2-1-6-39(53)56/h1-6,9,17,19,24-27,30-32,36,48H,7-8,10-16,18,20-23H2,(H2,46,57)(H,49,55,58)/t27?,30?,31?,32?,36-/m1/s1.

What are the key properties of 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 793.92 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 172590916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).