4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione

C49H51N9O6 — CID 175803614

About 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione

4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione (PubChem CID 175803614) has the molecular formula C49H51N9O6 and a molecular weight of 862.00 g/mol. Its IUPAC name is 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione
• PubChem CID: 175803614
• Molecular Formula: C49H51N9O6
• Molecular Weight: 862.00 g/mol
• Exact Mass: 861.40
• IUPAC Name: 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=C=O)CCCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=C=O)NC2=C=O)C3=O)C1
• InChI: InChI=1S/C49H51N9O6/c50-46-44-45(33-20-23-38(24-21-33)64-37-16-9-7-10-17-37)55-58(47(44)53-32-52-46)35-15-13-27-56(28-35)36(30-60)14-8-5-3-1-2-4-6-11-26-51-40-19-12-18-39-43(40)49(63)57(48(39)62)42-25-22-34(29-59)54-41(42)31-61/h7,9-10,12,16-21,23-24,32,35,42,51,54H,1-6,8,11,13-15,22,25-28H2,(H2,50,52,53)
• InChIKey: JHWUFLDUQDIIEM-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 194.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.00
LogP ≤ 5	7.62
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 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione (CID 175803614) is 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=C=O)CCCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=C=O)NC2=C=O)C3=O)C1.

What is the InChIKey of 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione?

The InChIKey is JHWUFLDUQDIIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51N9O6/c50-46-44-45(33-20-23-38(24-21-33)64-37-16-9-7-10-17-37)55-58(47(44)53-32-52-46)35-15-13-27-56(28-35)36(30-60)14-8-5-3-1-2-4-6-11-26-51-40-19-12-18-39-43(40)49(63)57(48(39)62)42-25-22-34(29-59)54-41(42)31-61/h7,9-10,12,16-21,23-24,32,35,42,51,54H,1-6,8,11,13-15,22,25-28H2,(H2,50,52,53).

What are the key properties of 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione?

4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione has a molecular weight of 862.00 g/mol, XLogP of 7.62, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[11-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-12-oxododec-11-enyl]amino]-2-[2,6-bis(oxomethylidene)piperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 175803614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).