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

C25H26N8O — CID 138537123

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

1-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537123) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537123
• Molecular Formula: C25H26N8O
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.22
• IUPAC Name: 1-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccnc(N2CCC2)c1
• InChI: InChI=1S/C25H26N8O/c1-2-10-32-24(34)21-16-28-25(29-19-5-4-18-15-26-8-6-17(18)13-19)30-23(21)33(32)20-7-9-27-22(14-20)31-11-3-12-31/h2,4-5,7,9,13-14,16,26H,1,3,6,8,10-12,15H2,(H,28,29,30)
• InChIKey: XTYSUCGPFKPYSF-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 92.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	2.76
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-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537123) is 1-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccnc(N2CCC2)c1.

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

The InChIKey is XTYSUCGPFKPYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-2-10-32-24(34)21-16-28-25(29-19-5-4-18-15-26-8-6-17(18)13-19)30-23(21)33(32)20-7-9-27-22(14-20)31-11-3-12-31/h2,4-5,7,9,13-14,16,26H,1,3,6,8,10-12,15H2,(H,28,29,30).

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

1-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 454.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).