5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione

C44H41N9O6 — CID 175803621

About 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione

5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione (PubChem CID 175803621) has the molecular formula C44H41N9O6 and a molecular weight of 791.87 g/mol. Its IUPAC name is 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione
• PubChem CID: 175803621
• Molecular Formula: C44H41N9O6
• Molecular Weight: 791.87 g/mol
• Exact Mass: 791.32
• IUPAC Name: 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=C=O)CCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=C=O)NC2=C=O)C3=O)C1
• InChI: InChI=1S/C44H41N9O6/c45-41-39-40(28-12-16-34(17-13-28)59-33-10-4-1-5-11-33)50-53(42(39)48-27-47-41)31-9-7-21-51(23-31)32(25-55)8-3-2-6-20-46-29-14-18-35-36(22-29)44(58)52(43(35)57)38-19-15-30(24-54)49-37(38)26-56/h1,4-5,10-14,16-18,22,27,31,38,46,49H,2-3,6-9,15,19-21,23H2,(H2,45,47,48)/t31-,38?/m1/s1
• InChIKey: FXQUWFVWBJGXSS-LERZKORDSA-N
• XLogP: 5.67
• TPSA: 194.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.87
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione (CID 175803621) is 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=C=O)CCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=C=O)NC2=C=O)C3=O)C1.

What is the InChIKey of 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione?

The InChIKey is FXQUWFVWBJGXSS-LERZKORDSA-N. The full InChI is InChI=1S/C44H41N9O6/c45-41-39-40(28-12-16-34(17-13-28)59-33-10-4-1-5-11-33)50-53(42(39)48-27-47-41)31-9-7-21-51(23-31)32(25-55)8-3-2-6-20-46-29-14-18-35-36(22-29)44(58)52(43(35)57)38-19-15-30(24-54)49-37(38)26-56/h1,4-5,10-14,16-18,22,27,31,38,46,49H,2-3,6-9,15,19-21,23H2,(H2,45,47,48)/t31-,38?/m1/s1.

What are the key properties of 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione?

5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione has a molecular weight of 791.87 g/mol, XLogP of 5.67, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-7-oxohept-6-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 175803621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).