3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C55H71N11O5 — CID 175371837

About 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175371837) has the molecular formula C55H71N11O5 and a molecular weight of 966.24 g/mol. Its IUPAC name is 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175371837
• Molecular Formula: C55H71N11O5
• Molecular Weight: 966.24 g/mol
• Exact Mass: 965.56
• IUPAC Name: 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)CCCN2CCN(CCCCCCCCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C55H71N11O5/c56-52-50-51(40-23-25-43(26-24-40)71-42-18-10-9-11-19-42)61-66(53(50)59-39-58-52)41-17-15-32-64(37-41)49(68)22-16-31-63-35-33-62(34-36-63)30-13-8-6-4-2-1-3-5-7-12-29-57-46-21-14-20-44-45(46)38-65(55(44)70)47-27-28-48(67)60-54(47)69/h9-11,14,18-21,23-26,39,41,47,57H,1-8,12-13,15-17,22,27-38H2,(H2,56,58,59)(H,60,67,69)
• InChIKey: WLNAUMKLUABMFJ-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 184.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.24
LogP ≤ 5	8.20
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 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175371837) is 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)CCCN2CCN(CCCCCCCCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WLNAUMKLUABMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H71N11O5/c56-52-50-51(40-23-25-43(26-24-40)71-42-18-10-9-11-19-42)61-66(53(50)59-39-58-52)41-17-15-32-64(37-41)49(68)22-16-31-63-35-33-62(34-36-63)30-13-8-6-4-2-1-3-5-7-12-29-57-46-21-14-20-44-45(46)38-65(55(44)70)47-27-28-48(67)60-54(47)69/h9-11,14,18-21,23-26,39,41,47,57H,1-8,12-13,15-17,22,27-38H2,(H2,56,58,59)(H,60,67,69).

What are the key properties of 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 966.24 g/mol, XLogP of 8.20, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[12-[4-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]dodecylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175371837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).