4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C40H45N9O3 — CID 158446665

About 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 158446665) has the molecular formula C40H45N9O3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 158446665
• Molecular Formula: C40H45N9O3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.36
• IUPAC Name: 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(C(=O)Nc4ccc(N5CCOCC5)cc4)c23)c1
• InChI: InChI=1S/C40H45N9O3/c1-47(2)18-8-13-34(50)26-28-9-6-10-29(25-28)36-35-37(39(51)41-30-14-16-32(17-15-30)49-21-23-52-24-22-49)45-46-38(35)44-40(43-36)42-31-11-7-12-33(27-31)48-19-4-3-5-20-48/h6-17,25,27H,3-5,18-24,26H2,1-2H3,(H,41,51)(H2,42,43,44,45,46)/b13-8+
• InChIKey: GVEVJEYMNFRCAZ-MDWZMJQESA-N
• XLogP: 6.07
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 158446665) is 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(C(=O)Nc4ccc(N5CCOCC5)cc4)c23)c1.

What is the InChIKey of 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is GVEVJEYMNFRCAZ-MDWZMJQESA-N. The full InChI is InChI=1S/C40H45N9O3/c1-47(2)18-8-13-34(50)26-28-9-6-10-29(25-28)36-35-37(39(51)41-30-14-16-32(17-15-30)49-21-23-52-24-22-49)45-46-38(35)44-40(43-36)42-31-11-7-12-33(27-31)48-19-4-3-5-20-48/h6-17,25,27H,3-5,18-24,26H2,1-2H3,(H,41,51)(H2,42,43,44,45,46)/b13-8+.

What are the key properties of 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 699.86 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 158446665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).