bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid

C46H44N16O10 — CID 126569708

About bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid

bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid (PubChem CID 126569708) has the molecular formula C46H44N16O10 and a molecular weight of 980.96 g/mol. Its IUPAC name is bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid
• PubChem CID: 126569708
• Molecular Formula: C46H44N16O10
• Molecular Weight: 980.96 g/mol
• Exact Mass: 980.34
• IUPAC Name: bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid
• SMILES: C=CC(=O)N1CCCC(n2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C21H20N8O3.C4H4O4/c2*1-2-15(30)28-9-5-6-12(10-28)29-19-16(18(22)23-11-24-19)17(27-29)20(31)26-21-25-13-7-3-4-8-14(13)32-21;5-3(6)1-2-4(7)8/h2*2-4,7-8,11-12H,1,5-6,9-10H2,(H2,22,23,24)(H,25,26,31);1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: KNCQEZYQUBQQOT-WXXKFALUSA-N
• XLogP: 4.01
• TPSA: 364.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.96
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid?

The IUPAC name of bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid (CID 126569708) is bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid.

What is the SMILES notation for bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid?

The canonical SMILES for bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid is C=CC(=O)N1CCCC(n2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid?

The InChIKey is KNCQEZYQUBQQOT-WXXKFALUSA-N. The full InChI is InChI=1S/2C21H20N8O3.C4H4O4/c2*1-2-15(30)28-9-5-6-12(10-28)29-19-16(18(22)23-11-24-19)17(27-29)20(31)26-21-25-13-7-3-4-8-14(13)32-21;5-3(6)1-2-4(7)8/h2*2-4,7-8,11-12H,1,5-6,9-10H2,(H2,22,23,24)(H,25,26,31);1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid?

bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid has a molecular weight of 980.96 g/mol, XLogP of 4.01, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid is sourced from PubChem (CID 126569708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).