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

C26H34N10O2 — CID 168755800

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

1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 168755800) has the molecular formula C26H34N10O2 and a molecular weight of 518.63 g/mol. Its IUPAC name is 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 168755800
• Molecular Formula: C26H34N10O2
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.29
• IUPAC Name: 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cnn(C4CCN(C(C)C)CC4)c3)nc2n1-c1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C26H34N10O2/c1-6-11-34-25(38)21-15-27-26(30-24(21)36(34)22-7-8-23(37)35(31-22)18(4)5)29-19-14-28-33(16-19)20-9-12-32(13-10-20)17(2)3/h6-8,14-18,20H,1,9-13H2,2-5H3,(H,27,29,30)
• InChIKey: DQDDCHLHEKZRJS-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 120.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 168755800) is 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cnn(C4CCN(C(C)C)CC4)c3)nc2n1-c1ccc(=O)n(C(C)C)n1.

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

The InChIKey is DQDDCHLHEKZRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N10O2/c1-6-11-34-25(38)21-15-27-26(30-24(21)36(34)22-7-8-23(37)35(31-22)18(4)5)29-19-14-28-33(16-19)20-9-12-32(13-10-20)17(2)3/h6-8,14-18,20H,1,9-13H2,2-5H3,(H,27,29,30).

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

1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 518.63 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-[[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 168755800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).