7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

C25H25N7O3 — CID 137464050

About 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 137464050) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 137464050
• Molecular Formula: C25H25N7O3
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.20
• IUPAC Name: 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)C(=O)NCC4)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C25H25N7O3/c1-4-12-31-23(34)18-14-27-24(28-16-9-8-15-10-11-26-22(33)17(15)13-16)30-21(18)32(31)20-7-5-6-19(29-20)25(2,3)35/h4-9,13-14,35H,1,10-12H2,2-3H3,(H,26,33)(H,27,28,30)
• InChIKey: RMZRQPZRVVMZFT-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 126.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
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 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (CID 137464050) is 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)C(=O)NCC4)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is RMZRQPZRVVMZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-4-12-31-23(34)18-14-27-24(28-16-9-8-15-10-11-26-22(33)17(15)13-16)30-21(18)32(31)20-7-5-6-19(29-20)25(2,3)35/h4-9,13-14,35H,1,10-12H2,2-3H3,(H,26,33)(H,27,28,30).

What are the key properties of 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 471.52 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 137464050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).