2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

C46H51N9O7 — CID 158280990

About 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 158280990) has the molecular formula C46H51N9O7 and a molecular weight of 841.97 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
• PubChem CID: 158280990
• Molecular Formula: C46H51N9O7
• Molecular Weight: 841.97 g/mol
• Exact Mass: 841.39
• IUPAC Name: 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
• SMILES: C=C1CCC(N2C(=O)c3cccc(NC(=O)COCCCCOCCCCN4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C46H51N9O7/c1-30-14-19-37(44(57)50-30)54-45(58)35-12-9-13-36(39(35)46(54)59)51-38(56)28-61-27-8-7-26-60-25-6-5-22-53-23-20-32(21-24-53)55-43-40(42(47)48-29-49-43)41(52-55)31-15-17-34(18-16-31)62-33-10-3-2-4-11-33/h2-4,9-13,15-18,29,32,37H,1,5-8,14,19-28H2,(H,50,57)(H,51,56)(H2,47,48,49)
• InChIKey: WVKFQQGYPMBJMD-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 196.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.97
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?

The IUPAC name of 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (CID 158280990) is 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.

What is the SMILES notation for 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?

The canonical SMILES for 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is C=C1CCC(N2C(=O)c3cccc(NC(=O)COCCCCOCCCCN4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?

The InChIKey is WVKFQQGYPMBJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N9O7/c1-30-14-19-37(44(57)50-30)54-45(58)35-12-9-13-36(39(35)46(54)59)51-38(56)28-61-27-8-7-26-60-25-6-5-22-53-23-20-32(21-24-53)55-43-40(42(47)48-29-49-43)41(52-55)31-15-17-34(18-16-31)62-33-10-3-2-4-11-33/h2-4,9-13,15-18,29,32,37H,1,5-8,14,19-28H2,(H,50,57)(H,51,56)(H2,47,48,49).

What are the key properties of 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?

2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 841.97 g/mol, XLogP of 6.13, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 158280990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).