N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid)

C46H56N8O14 — CID 86586264

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid)

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid) (PubChem CID 86586264) has the molecular formula C46H56N8O14 and a molecular weight of 945.00 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid).

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid)
• PubChem CID: 86586264
• Molecular Formula: C46H56N8O14
• Molecular Weight: 945.00 g/mol
• Exact Mass: 944.39
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid)
• SMILES: COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)c1ccccc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C34H44N8O2.3C4H4O4/c1-34(2,24-8-6-5-7-9-24)21-29(43)38-27-15-10-23(20-28(27)44-4)31-30-32(35)36-22-37-33(30)42(39-31)26-13-11-25(12-14-26)41-18-16-40(3)17-19-41;3*5-3(6)1-2-4(7)8/h5-10,15,20,22,25-26H,11-14,16-19,21H2,1-4H3,(H,38,43)(H2,35,36,37);3*1-2H,(H,5,6)(H,7,8)/b;3*2-1-
• InChIKey: VEPNRFQJHNNFFK-UKFGXMPHSA-N
• XLogP: 4.26
• TPSA: 338.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.00
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid)?

The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid) (CID 86586264) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid).

What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid)?

The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid) is COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)c1ccccc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid)?

The InChIKey is VEPNRFQJHNNFFK-UKFGXMPHSA-N. The full InChI is InChI=1S/C34H44N8O2.3C4H4O4/c1-34(2,24-8-6-5-7-9-24)21-29(43)38-27-15-10-23(20-28(27)44-4)31-30-32(35)36-22-37-33(30)42(39-31)26-13-11-25(12-14-26)41-18-16-40(3)17-19-41;3*5-3(6)1-2-4(7)8/h5-10,15,20,22,25-26H,11-14,16-19,21H2,1-4H3,(H,38,43)(H2,35,36,37);3*1-2H,(H,5,6)(H,7,8)/b;3*2-1-.

What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid)?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid) has a molecular weight of 945.00 g/mol, XLogP of 4.26, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid) is sourced from PubChem (CID 86586264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).