4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C38H41FN10O4 — CID 118361506

About 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 118361506) has the molecular formula C38H41FN10O4 and a molecular weight of 720.81 g/mol. Its IUPAC name is 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 118361506
• Molecular Formula: C38H41FN10O4
• Molecular Weight: 720.81 g/mol
• Exact Mass: 720.33
• IUPAC Name: 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(C(=O)Nc4ccc(N5CCOCC5)c(F)c4)c23)c1
• InChI: InChI=1S/C38H41FN10O4/c1-47(2)13-5-10-32(50)40-26-7-3-6-25(22-26)34-33-35(37(51)41-28-11-12-31(30(39)24-28)49-16-20-53-21-17-49)45-46-36(33)44-38(43-34)42-27-8-4-9-29(23-27)48-14-18-52-19-15-48/h3-12,22-24H,13-21H2,1-2H3,(H,40,50)(H,41,51)(H2,42,43,44,45,46)/b10-5+
• InChIKey: VOENOZWKTMDEON-BJMVGYQFSA-N
• XLogP: 4.88
• TPSA: 152.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.81
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 118361506) is 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(C(=O)Nc4ccc(N5CCOCC5)c(F)c4)c23)c1.

What is the InChIKey of 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is VOENOZWKTMDEON-BJMVGYQFSA-N. The full InChI is InChI=1S/C38H41FN10O4/c1-47(2)13-5-10-32(50)40-26-7-3-6-25(22-26)34-33-35(37(51)41-28-11-12-31(30(39)24-28)49-16-20-53-21-17-49)45-46-36(33)44-38(43-34)42-27-8-4-9-29(23-27)48-14-18-52-19-15-48/h3-12,22-24H,13-21H2,1-2H3,(H,40,50)(H,41,51)(H2,42,43,44,45,46)/b10-5+.

What are the key properties of 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 720.81 g/mol, XLogP of 4.88, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 118361506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).