6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C26H31N9O2 — CID 168755936

About 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 168755936) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 168755936
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cccc(N4CCN(C)CC4)c3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C26H31N9O2/c1-5-11-33-25(37)21-17-27-26(28-19-7-6-8-20(16-19)32-14-12-31(4)13-15-32)29-24(21)35(33)22-9-10-23(36)34(30-22)18(2)3/h5-10,16-18H,1,11-15H2,2-4H3,(H,27,28,29)
• InChIKey: XQKIMYUBANUDDL-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 106.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 168755936) is 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cccc(N4CCN(C)CC4)c3)nc2n1-c1ccc(=O)n(C(C)C)n1.

What is the InChIKey of 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is XQKIMYUBANUDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-5-11-33-25(37)21-17-27-26(28-19-7-6-8-20(16-19)32-14-12-31(4)13-15-32)29-24(21)35(33)22-9-10-23(36)34(30-22)18(2)3/h5-10,16-18H,1,11-15H2,2-4H3,(H,27,28,29).

What are the key properties of 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 501.60 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 168755936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).