6-[4-[(3S)-3-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 166899206

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

6-[4-[(3S)-3-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 166899206) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 6-[4-[(3S)-3-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-[4-[(3S)-3-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: 166899206
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: 6-[4-[(3S)-3-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(Nc3ccc(N4CCN[C@@H](C)C4)cc3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C26H31N9O2/c1-5-13-33-25(37)21-15-28-26(29-19-6-8-20(9-7-19)32-14-12-27-18(4)16-32)30-24(21)35(33)22-10-11-23(36)34(31-22)17(2)3/h5-11,15,17-18,27H,1,12-14,16H2,2-4H3,(H,28,29,30)/t18-/m0/s1
• InChIKey: ACXSBIMMFFTGQW-SFHVURJKSA-N
• XLogP: 2.45
• TPSA: 114.90 Ų
• H-Bond Donors: 2
• 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	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-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-[4-[(3S)-3-methylpiperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 166899206) is 6-[4-[(3S)-3-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-[4-[(3S)-3-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-[4-[(3S)-3-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(Nc3ccc(N4CCN[C@@H](C)C4)cc3)nc2n1-c1ccc(=O)n(C(C)C)n1.

What is the InChIKey of 6-[4-[(3S)-3-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 ACXSBIMMFFTGQW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-5-13-33-25(37)21-15-28-26(29-19-6-8-20(9-7-19)32-14-12-27-18(4)16-32)30-24(21)35(33)22-10-11-23(36)34(31-22)17(2)3/h5-11,15,17-18,27H,1,12-14,16H2,2-4H3,(H,28,29,30)/t18-/m0/s1.

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

6-[4-[(3S)-3-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 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3S)-3-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 166899206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).