1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C30H38N8O2 — CID 67171722

About 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 67171722) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 67171722
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc2n1-c1cccc(CC(C)(C)O)n1
• InChI: InChI=1S/C30H38N8O2/c1-6-14-37-28(39)25-20-31-29(34-27(25)38(37)26-9-7-8-23(32-26)19-30(4,5)40)33-22-10-12-24(13-11-22)36-17-15-35(16-18-36)21(2)3/h6-13,20-21,40H,1,14-19H2,2-5H3,(H,31,33,34)
• InChIKey: HKZSHVSAPLZGHT-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 67171722) is 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)nc2n1-c1cccc(CC(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is HKZSHVSAPLZGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-6-14-37-28(39)25-20-31-29(34-27(25)38(37)26-9-7-8-23(32-26)19-30(4,5)40)33-22-10-12-24(13-11-22)36-17-15-35(16-18-36)21(2)3/h6-13,20-21,40H,1,14-19H2,2-5H3,(H,31,33,34).

What are the key properties of 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 542.69 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 67171722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).