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

C29H35N7O2 — CID 67170242

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

1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 67170242) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 67170242
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)CO)n1
• InChI: InChI=1S/C29H35N7O2/c1-5-15-35-27(38)23-18-30-28(31-22-11-9-20(10-12-22)21-13-16-34(4)17-14-21)33-26(23)36(35)25-8-6-7-24(32-25)29(2,3)19-37/h5-12,18,21,37H,1,13-17,19H2,2-4H3,(H,30,31,33)
• InChIKey: SDVUZGLFNRDLLX-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 67170242) is 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)CO)n1.

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

The InChIKey is SDVUZGLFNRDLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-5-15-35-27(38)23-18-30-28(31-22-11-9-20(10-12-22)21-13-16-34(4)17-14-21)33-26(23)36(35)25-8-6-7-24(32-25)29(2,3)19-37/h5-12,18,21,37H,1,13-17,19H2,2-4H3,(H,30,31,33).

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

1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 513.65 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 67170242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).