4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide

C42H51F2N7O3 — CID 172590042

About 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide

4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide (PubChem CID 172590042) has the molecular formula C42H51F2N7O3 and a molecular weight of 739.91 g/mol. Its IUPAC name is 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide
• PubChem CID: 172590042
• Molecular Formula: C42H51F2N7O3
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.40
• IUPAC Name: 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide
• SMILES: O=C1CCC(Nc2ccc(C3CCN(C4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(C8CC8)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C42H51F2N7O3/c43-35-23-32(46-37-16-17-38(52)49-41(37)54)12-15-34(35)26-18-20-51(21-19-26)33-13-10-30(11-14-33)47-40(53)27-6-8-31(9-7-27)48-42-45-24-36(44)39(50-42)29-3-1-2-28(22-29)25-4-5-25/h1-3,12,15,22-27,30-31,33,37,46H,4-11,13-14,16-21H2,(H,47,53)(H,45,48,50)(H,49,52,54)
• InChIKey: MLQGHPZQQPESBU-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 128.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide (CID 172590042) is 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide is O=C1CCC(Nc2ccc(C3CCN(C4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(C8CC8)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide?

The InChIKey is MLQGHPZQQPESBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F2N7O3/c43-35-23-32(46-37-16-17-38(52)49-41(37)54)12-15-34(35)26-18-20-51(21-19-26)33-13-10-30(11-14-33)47-40(53)27-6-8-31(9-7-27)48-42-45-24-36(44)39(50-42)29-3-1-2-28(22-29)25-4-5-25/h1-3,12,15,22-27,30-31,33,37,46H,4-11,13-14,16-21H2,(H,47,53)(H,45,48,50)(H,49,52,54).

What are the key properties of 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide?

4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide has a molecular weight of 739.91 g/mol, XLogP of 6.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]amino]-N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172590042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).