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

C50H59N9O7 — CID 158280992

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

2-[6-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]hexoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 158280992) has the molecular formula C50H59N9O7 and a molecular weight of 898.08 g/mol. Its IUPAC name is 2-[6-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]hexoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]hexoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
• PubChem CID: 158280992
• Molecular Formula: C50H59N9O7
• Molecular Weight: 898.08 g/mol
• Exact Mass: 897.45
• IUPAC Name: 2-[6-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]hexoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
• SMILES: C=C1CCC(N2C(=O)c3cccc(NC(=O)COCCCCCCOCCCCCCN4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C50H59N9O7/c1-34-18-23-41(48(61)54-34)58-49(62)39-16-13-17-40(43(39)50(58)63)55-42(60)32-65-31-12-5-4-11-30-64-29-10-3-2-9-26-57-27-24-36(25-28-57)59-47-44(46(51)52-33-53-47)45(56-59)35-19-21-38(22-20-35)66-37-14-7-6-8-15-37/h6-8,13-17,19-22,33,36,41H,1-5,9-12,18,23-32H2,(H,54,61)(H,55,60)(H2,51,52,53)
• InChIKey: RNKZAZGOUPITPT-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 196.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.08
LogP ≤ 5	7.69
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-[6-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]hexoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?

The IUPAC name of 2-[6-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]hexoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (CID 158280992) is 2-[6-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]hexoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.

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

The canonical SMILES for 2-[6-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]hexoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is C=C1CCC(N2C(=O)c3cccc(NC(=O)COCCCCCCOCCCCCCN4CCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)CC4)c3C2=O)C(=O)N1.

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

The InChIKey is RNKZAZGOUPITPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59N9O7/c1-34-18-23-41(48(61)54-34)58-49(62)39-16-13-17-40(43(39)50(58)63)55-42(60)32-65-31-12-5-4-11-30-64-29-10-3-2-9-26-57-27-24-36(25-28-57)59-47-44(46(51)52-33-53-47)45(56-59)35-19-21-38(22-20-35)66-37-14-7-6-8-15-37/h6-8,13-17,19-22,33,36,41H,1-5,9-12,18,23-32H2,(H,54,61)(H,55,60)(H2,51,52,53).

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

2-[6-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]hexoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 898.08 g/mol, XLogP of 7.69, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]hexoxy]hexoxy]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 158280992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).