N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide

C28H37FN8O2 — CID 170253550

About N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide

N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide (PubChem CID 170253550) has the molecular formula C28H37FN8O2 and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide.

Molecular Properties

• Compound Name: N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide
• PubChem CID: 170253550
• Molecular Formula: C28H37FN8O2
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.30
• IUPAC Name: N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide
• SMILES: C/C(F)=C\C(=C/N(C=O)C(C)C)n1c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c(=O)n1C(C)C
• InChI: InChI=1S/C28H37FN8O2/c1-19(2)35(18-38)17-24(15-21(5)29)37-26-25(27(39)36(37)20(3)4)16-30-28(32-26)31-22-7-9-23(10-8-22)34-13-11-33(6)12-14-34/h7-10,15-20H,11-14H2,1-6H3,(H,30,31,32)/b21-15+,24-17+
• InChIKey: WBJRGUIFFXRCEF-YNGPWLHQSA-N
• XLogP: 4.21
• TPSA: 91.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide?

The IUPAC name of N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide (CID 170253550) is N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide.

What is the SMILES notation for N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide?

The canonical SMILES for N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide is C/C(F)=C\C(=C/N(C=O)C(C)C)n1c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c(=O)n1C(C)C.

What is the InChIKey of N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide?

The InChIKey is WBJRGUIFFXRCEF-YNGPWLHQSA-N. The full InChI is InChI=1S/C28H37FN8O2/c1-19(2)35(18-38)17-24(15-21(5)29)37-26-25(27(39)36(37)20(3)4)16-30-28(32-26)31-22-7-9-23(10-8-22)34-13-11-33(6)12-14-34/h7-10,15-20H,11-14H2,1-6H3,(H,30,31,32)/b21-15+,24-17+.

What are the key properties of N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide?

N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide has a molecular weight of 536.66 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide is sourced from PubChem (CID 170253550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).