5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

C44H48FN11O6 — CID 170269310

About 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (PubChem CID 170269310) has the molecular formula C44H48FN11O6 and a molecular weight of 845.94 g/mol. Its IUPAC name is 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• PubChem CID: 170269310
• Molecular Formula: C44H48FN11O6
• Molecular Weight: 845.94 g/mol
• Exact Mass: 845.38
• IUPAC Name: 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• SMILES: COc1cccc(Oc2ccc(-c3nn(C4CCC(C(=O)N5CC(CN6CCN(c7ccc(C(=O)NC8CCC(=O)NC8=O)nc7)CC6)C5)CC4)c4ncnc(N)c34)cc2)c1F
• InChI: InChI=1S/C44H48FN11O6/c1-61-34-3-2-4-35(38(34)45)62-31-12-7-27(8-13-31)39-37-40(46)48-25-49-41(37)56(52-39)29-9-5-28(6-10-29)44(60)55-23-26(24-55)22-53-17-19-54(20-18-53)30-11-14-32(47-21-30)42(58)50-33-15-16-36(57)51-43(33)59/h2-4,7-8,11-14,21,25-26,28-29,33H,5-6,9-10,15-20,22-24H2,1H3,(H,50,58)(H2,46,48,49)(H,51,57,59)
• InChIKey: NECSZNNQVCMRCR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 203.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.94
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (CID 170269310) is 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is COc1cccc(Oc2ccc(-c3nn(C4CCC(C(=O)N5CC(CN6CCN(c7ccc(C(=O)NC8CCC(=O)NC8=O)nc7)CC6)C5)CC4)c4ncnc(N)c34)cc2)c1F.

What is the InChIKey of 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The InChIKey is NECSZNNQVCMRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48FN11O6/c1-61-34-3-2-4-35(38(34)45)62-31-12-7-27(8-13-31)39-37-40(46)48-25-49-41(37)56(52-39)29-9-5-28(6-10-29)44(60)55-23-26(24-55)22-53-17-19-54(20-18-53)30-11-14-32(47-21-30)42(58)50-33-15-16-36(57)51-43(33)59/h2-4,7-8,11-14,21,25-26,28-29,33H,5-6,9-10,15-20,22-24H2,1H3,(H,50,58)(H2,46,48,49)(H,51,57,59).

What are the key properties of 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide has a molecular weight of 845.94 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]azetidin-3-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 170269310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).