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

C48H54N12O5 — CID 167479446

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

3-[6-[4-[1-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167479446) has the molecular formula C48H54N12O5 and a molecular weight of 879.04 g/mol. Its IUPAC name is 3-[6-[4-[1-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[1-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167479446
• Molecular Formula: C48H54N12O5
• Molecular Weight: 879.04 g/mol
• Exact Mass: 878.43
• IUPAC Name: 3-[6-[4-[1-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]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)N3CC(N4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)C1
• InChI: InChI=1S/C48H54N12O5/c49-44-42-43(31-8-11-38(12-9-31)65-37-6-2-1-3-7-37)53-60(45(42)51-30-50-44)35-5-4-18-57(27-35)33-16-19-56(20-17-33)48(64)58-28-36(29-58)55-23-21-54(22-24-55)34-10-13-39-32(25-34)26-59(47(39)63)40-14-15-41(61)52-46(40)62/h1-3,6-13,25,30,33,35-36,40H,4-5,14-24,26-29H2,(H2,49,50,51)(H,52,61,62)/t35-,40?/m1/s1
• InChIKey: RLVQJVQPQIYPGF-VGNHOSKZSA-N
• XLogP: 4.36
• TPSA: 178.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.04
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[4-[1-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167479446) is 3-[6-[4-[1-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[1-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]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)N3CC(N4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)C3)CC2)C1.

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

The InChIKey is RLVQJVQPQIYPGF-VGNHOSKZSA-N. The full InChI is InChI=1S/C48H54N12O5/c49-44-42-43(31-8-11-38(12-9-31)65-37-6-2-1-3-7-37)53-60(45(42)51-30-50-44)35-5-4-18-57(27-35)33-16-19-56(20-17-33)48(64)58-28-36(29-58)55-23-21-54(22-24-55)34-10-13-39-32(25-34)26-59(47(39)63)40-14-15-41(61)52-46(40)62/h1-3,6-13,25,30,33,35-36,40H,4-5,14-24,26-29H2,(H2,49,50,51)(H,52,61,62)/t35-,40?/m1/s1.

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

3-[6-[4-[1-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 879.04 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[1-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167479446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).