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

C53H65N12O5+ — CID 167479522

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

3-[6-[4-[2-[1-[4-[[3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167479522) has the molecular formula C53H65N12O5+ and a molecular weight of 950.18 g/mol. Its IUPAC name is 3-[6-[4-[2-[1-[4-[[3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[1-[4-[[3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167479522
• Molecular Formula: C53H65N12O5+
• Molecular Weight: 950.18 g/mol
• Exact Mass: 949.52
• IUPAC Name: 3-[6-[4-[2-[1-[4-[[3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1C(c1ccc(Oc3ccccc3)cc1)=N[NH+]2C1CCCN(CC2CCN(C(=O)N3CCC(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1
• InChI: InChI=1S/C53H64N12O5/c54-49-47-48(38-8-11-43(12-9-38)70-42-6-2-1-3-7-42)58-65(50(47)56-35-55-49)41-5-4-21-60(34-41)32-37-19-25-63(26-20-37)53(69)62-23-17-36(18-24-62)16-22-59-27-29-61(30-28-59)40-10-13-44-39(31-40)33-64(52(44)68)45-14-15-46(66)57-51(45)67/h1-3,6-13,31,35-37,41,45H,4-5,14-30,32-34H2,(H2,54,55,56)(H,57,66,67)/p+1
• InChIKey: ATTZFWDLNMUITM-UHFFFAOYSA-O
• XLogP: 4.12
• TPSA: 177.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.18
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[4-[2-[1-[4-[[3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167479522) is 3-[6-[4-[2-[1-[4-[[3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-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-[1-[4-[[3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[1-[4-[[3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1C(c1ccc(Oc3ccccc3)cc1)=N[NH+]2C1CCCN(CC2CCN(C(=O)N3CCC(CCN4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)C1.

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

The InChIKey is ATTZFWDLNMUITM-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H64N12O5/c54-49-47-48(38-8-11-43(12-9-38)70-42-6-2-1-3-7-42)58-65(50(47)56-35-55-49)41-5-4-21-60(34-41)32-37-19-25-63(26-20-37)53(69)62-23-17-36(18-24-62)16-22-59-27-29-61(30-28-59)40-10-13-44-39(31-40)33-64(52(44)68)45-14-15-46(66)57-51(45)67/h1-3,6-13,31,35-37,41,45H,4-5,14-30,32-34H2,(H2,54,55,56)(H,57,66,67)/p+1.

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

3-[6-[4-[2-[1-[4-[[3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 950.18 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[1-[4-[[3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-ium-1-yl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167479522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).