3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H61N13O5 — CID 167480476

About 3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167480476) has the molecular formula C51H61N13O5 and a molecular weight of 936.13 g/mol. Its IUPAC name is 3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167480476
• Molecular Formula: C51H61N13O5
• Molecular Weight: 936.13 g/mol
• Exact Mass: 935.49
• IUPAC Name: 3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C2CCN(C(=O)N3CCN(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1
• InChI: InChI=1S/C51H61N13O5/c52-47-45-46(35-8-11-41(12-9-35)69-40-6-2-1-3-7-40)56-64(48(45)54-34-53-47)39-5-4-18-62(33-39)37-16-19-60(20-17-37)51(68)61-29-25-58(26-30-61)22-21-57-23-27-59(28-24-57)38-10-13-42-36(31-38)32-63(50(42)67)43-14-15-44(65)55-49(43)66/h1-3,6-13,31,34,37,39,43H,4-5,14-30,32-33H2,(H2,52,53,54)(H,55,65,66)/t39-,43?/m1/s1
• InChIKey: JRGKDDCRYRPIIB-KQKAFOQPSA-N
• XLogP: 4.29
• TPSA: 181.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.13
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
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 3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167480476) is 3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C2CCN(C(=O)N3CCN(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1.

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

The InChIKey is JRGKDDCRYRPIIB-KQKAFOQPSA-N. The full InChI is InChI=1S/C51H61N13O5/c52-47-45-46(35-8-11-41(12-9-35)69-40-6-2-1-3-7-40)56-64(48(45)54-34-53-47)39-5-4-18-62(33-39)37-16-19-60(20-17-37)51(68)61-29-25-58(26-30-61)22-21-57-23-27-59(28-24-57)38-10-13-42-36(31-38)32-63(50(42)67)43-14-15-44(65)55-49(43)66/h1-3,6-13,31,34,37,39,43H,4-5,14-30,32-33H2,(H2,52,53,54)(H,55,65,66)/t39-,43?/m1/s1.

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

3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 936.13 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167480476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).