5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C46H44N10O5 — CID 175869157

About 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 175869157) has the molecular formula C46H44N10O5 and a molecular weight of 816.92 g/mol. Its IUPAC name is 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• PubChem CID: 175869157
• Molecular Formula: C46H44N10O5
• Molecular Weight: 816.92 g/mol
• Exact Mass: 816.35
• IUPAC Name: 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(C3=CN(c4ccc5c(c4)C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)C=CC=C3)CC2)CC1
• InChI: InChI=1S/C46H44N10O5/c47-42-40-41(29-9-16-35(17-10-29)61-34-7-2-1-3-8-34)51-56(43(40)49-28-48-42)31-13-11-30(12-14-31)52-22-24-53(25-23-52)33-6-4-5-21-54(27-33)32-15-18-36-37(26-32)46(60)55(45(36)59)38-19-20-39(57)50-44(38)58/h1-10,15-18,21,26-28,30-31,38H,11-14,19-20,22-25H2,(H2,47,48,49)(H,50,57,58)/t30?,31?,38-/m1/s1
• InChIKey: SLYBJMUHVBRWQA-FHUDRQJZSA-N
• XLogP: 5.80
• TPSA: 172.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.92
LogP ≤ 5	5.80
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 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 175869157) is 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCC(N2CCN(C3=CN(c4ccc5c(c4)C(=O)N([C@@H]4CCC(=O)NC4=O)C5=O)C=CC=C3)CC2)CC1.

What is the InChIKey of 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

The InChIKey is SLYBJMUHVBRWQA-FHUDRQJZSA-N. The full InChI is InChI=1S/C46H44N10O5/c47-42-40-41(29-9-16-35(17-10-29)61-34-7-2-1-3-8-34)51-56(43(40)49-28-48-42)31-13-11-30(12-14-31)52-22-24-53(25-23-52)33-6-4-5-21-54(27-33)32-15-18-36-37(26-32)46(60)55(45(36)59)38-19-20-39(57)50-44(38)58/h1-10,15-18,21,26-28,30-31,38H,11-14,19-20,22-25H2,(H2,47,48,49)(H,50,57,58)/t30?,31?,38-/m1/s1.

What are the key properties of 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?

5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 816.92 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]azepin-1-yl]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 175869157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).