N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C44H44FN11O6 — CID 164851252

About N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 164851252) has the molecular formula C44H44FN11O6 and a molecular weight of 841.90 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 164851252
• Molecular Formula: C44H44FN11O6
• Molecular Weight: 841.90 g/mol
• Exact Mass: 841.35
• IUPAC Name: N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(C4CN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C44H44FN11O6/c1-62-35-10-6-26(45)16-33(35)41(58)47-18-24-2-4-25(5-3-24)38-37-39(46)48-23-49-40(37)56(51-38)27-12-14-52(15-13-27)29-19-54(20-29)30-21-53(22-30)28-7-8-31-32(17-28)44(61)55(43(31)60)34-9-11-36(57)50-42(34)59/h2-8,10,16-17,23,27,29-30,34H,9,11-15,18-22H2,1H3,(H,47,58)(H2,46,48,49)(H,50,57,59)
• InChIKey: OXMZPRMXDWKOOI-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 201.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.90
LogP ≤ 5	2.76
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 N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 164851252) is N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(C4CN(C5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)c3ncnc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is OXMZPRMXDWKOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44FN11O6/c1-62-35-10-6-26(45)16-33(35)41(58)47-18-24-2-4-25(5-3-24)38-37-39(46)48-23-49-40(37)56(51-38)27-12-14-52(15-13-27)29-19-54(20-29)30-21-53(22-30)28-7-8-31-32(17-28)44(61)55(43(31)60)34-9-11-36(57)50-42(34)59/h2-8,10,16-17,23,27,29-30,34H,9,11-15,18-22H2,1H3,(H,47,58)(H2,46,48,49)(H,50,57,59).

What are the key properties of N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 841.90 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 164851252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).