4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H52N12O8 — CID 154956861

About 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154956861) has the molecular formula C46H52N12O8 and a molecular weight of 901.00 g/mol. Its IUPAC name is 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 154956861
• Molecular Formula: C46H52N12O8
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.40
• IUPAC Name: 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: N/C(=C\N(N)CCCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C46H52N12O8/c47-34(27-56(49)21-4-5-22-64-24-25-65-23-19-50-35-12-6-11-33-38(35)46(63)57(44(33)61)36-17-18-37(59)53-43(36)60)45(62)55-20-7-8-30(26-55)58-42-39(41(48)51-28-52-42)40(54-58)29-13-15-32(16-14-29)66-31-9-2-1-3-10-31/h1-3,6,9-16,27-28,30,36,50H,4-5,7-8,17-26,47,49H2,(H2,48,51,52)(H,53,59,60)/b34-27-
• InChIKey: DMOADGFTFVJUSA-YLHCSOALSA-N
• XLogP: 3.33
• TPSA: 268.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.00
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154956861) is 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is N/C(=C\N(N)CCCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is DMOADGFTFVJUSA-YLHCSOALSA-N. The full InChI is InChI=1S/C46H52N12O8/c47-34(27-56(49)21-4-5-22-64-24-25-65-23-19-50-35-12-6-11-33-38(35)46(63)57(44(33)61)36-17-18-37(59)53-43(36)60)45(62)55-20-7-8-30(26-55)58-42-39(41(48)51-28-52-42)40(54-58)29-13-15-32(16-14-29)66-31-9-2-1-3-10-31/h1-3,6,9-16,27-28,30,36,50H,4-5,7-8,17-26,47,49H2,(H2,48,51,52)(H,53,59,60)/b34-27-.

What are the key properties of 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 901.00 g/mol, XLogP of 3.33, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]butoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154956861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).