6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C29H35N7O2 — CID 171353422

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

6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 171353422) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 171353422
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(C4(C)CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C29H35N7O2/c1-6-16-35-26(37)22-19-30-27(33-25(22)36(35)24-9-7-8-23(32-24)28(2,3)38)31-21-12-10-20(11-13-21)29(4)14-17-34(5)18-15-29/h6-13,19,38H,1,14-18H2,2-5H3,(H,30,31,33)
• InChIKey: YFIFDFGPNQFIOE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.12
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 6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 171353422) is 6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4(C)CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

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

The InChIKey is YFIFDFGPNQFIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-6-16-35-26(37)22-19-30-27(33-25(22)36(35)24-9-7-8-23(32-24)28(2,3)38)31-21-12-10-20(11-13-21)29(4)14-17-34(5)18-15-29/h6-13,19,38H,1,14-18H2,2-5H3,(H,30,31,33).

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

6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 513.65 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,4-dimethylpiperidin-4-yl)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 171353422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).