(Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal

C29H41N9O2 — CID 170253304

About (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal

(Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal (PubChem CID 170253304) has the molecular formula C29H41N9O2 and a molecular weight of 547.71 g/mol. Its IUPAC name is (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal.

Molecular Properties

• Compound Name: (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal
• PubChem CID: 170253304
• Molecular Formula: C29H41N9O2
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.34
• IUPAC Name: (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal
• SMILES: Cc1cc(Nc2ncc3c(=O)n(C(C)C)n(C(/C=C\C=O)=N/N(C)C(C)(C)C)c3n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C29H41N9O2/c1-20(2)37-27(40)23-19-30-28(31-22-11-12-24(21(3)18-22)36-15-13-34(7)14-16-36)32-26(23)38(37)25(10-9-17-39)33-35(8)29(4,5)6/h9-12,17-20H,13-16H2,1-8H3,(H,30,31,32)/b10-9-,33-25+
• InChIKey: CCTOKNVBIHJTAR-LINHNXMUSA-N
• XLogP: 3.62
• TPSA: 103.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal?

The IUPAC name of (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal (CID 170253304) is (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal.

What is the SMILES notation for (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal?

The canonical SMILES for (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal is Cc1cc(Nc2ncc3c(=O)n(C(C)C)n(C(/C=C\C=O)=N/N(C)C(C)(C)C)c3n2)ccc1N1CCN(C)CC1.

What is the InChIKey of (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal?

The InChIKey is CCTOKNVBIHJTAR-LINHNXMUSA-N. The full InChI is InChI=1S/C29H41N9O2/c1-20(2)37-27(40)23-19-30-28(31-22-11-12-24(21(3)18-22)36-15-13-34(7)14-16-36)32-26(23)38(37)25(10-9-17-39)33-35(8)29(4,5)6/h9-12,17-20H,13-16H2,1-8H3,(H,30,31,32)/b10-9-,33-25+.

What are the key properties of (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal?

(Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal has a molecular weight of 547.71 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal is sourced from PubChem (CID 170253304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).