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

C₂₄H₂₇N₇O₂ — CID 153338790

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

6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 153338790) has the molecular formula C₂₄H₂₇N₇O₂ and a molecular weight of 445.53 g/mol. Its IUPAC name is 6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 153338790
• Molecular Formula: C₂₄H₂₇N₇O₂
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.22
• IUPAC Name: 6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cccc(N(C)C)c3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C24H27N7O2/c1-6-13-30-22(32)18-15-25-23(26-16-9-7-10-17(14-16)29(4)5)28-21(18)31(30)20-12-8-11-19(27-20)24(2,3)33/h6-12,14-15,33H,1,13H2,2-5H3,(H,25,26,28)
• InChIKey: NKRFOICHBBXLLP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 101.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	3.20
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-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 153338790) is 6-[3-(dimethylamino)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-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cccc(N(C)C)c3)nc2n1-c1cccc(C(C)(C)O)n1.

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

The InChIKey is NKRFOICHBBXLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-6-13-30-22(32)18-15-25-23(26-16-9-7-10-17(14-16)29(4)5)28-21(18)31(30)20-12-8-11-19(27-20)24(2,3)33/h6-12,14-15,33H,1,13H2,2-5H3,(H,25,26,28).

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

6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 445.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(dimethylamino)anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 153338790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153338790 — identifiers, structure, computed properties (public domain)

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