1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C25H25N7O3 — CID 138537302

About 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537302) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537302
• Molecular Formula: C25H25N7O3
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.20
• IUPAC Name: 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccnc(OC2COC2)c1
• InChI: InChI=1S/C25H25N7O3/c1-2-9-31-24(33)21-13-28-25(29-18-4-3-16-5-7-26-12-17(16)10-18)30-23(21)32(31)19-6-8-27-22(11-19)35-20-14-34-15-20/h2-4,6,8,10-11,13,20,26H,1,5,7,9,12,14-15H2,(H,28,29,30)
• InChIKey: HYVNNZMDAHPNRO-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537302) is 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccnc(OC2COC2)c1.

What is the InChIKey of 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is HYVNNZMDAHPNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-2-9-31-24(33)21-13-28-25(29-18-4-3-16-5-7-26-12-17(16)10-18)30-23(21)32(31)19-6-8-27-22(11-19)35-20-14-34-15-20/h2-4,6,8,10-11,13,20,26H,1,5,7,9,12,14-15H2,(H,28,29,30).

What are the key properties of 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 471.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).