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

C24H25N7O2 — CID 138537925

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

1-[6-(1-hydroxyethyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537925) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[6-(1-hydroxyethyl)-2-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-[6-(1-hydroxyethyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537925
• Molecular Formula: C24H25N7O2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.21
• IUPAC Name: 1-[6-(1-hydroxyethyl)-2-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-c1cccc(C(C)O)n1
• InChI: InChI=1S/C24H25N7O2/c1-3-11-30-23(33)19-14-26-24(27-18-8-7-16-9-10-25-13-17(16)12-18)29-22(19)31(30)21-6-4-5-20(28-21)15(2)32/h3-8,12,14-15,25,32H,1,9-11,13H2,2H3,(H,26,27,29)
• InChIKey: GLMDBZWAHRBLDZ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.61
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 1-[6-(1-hydroxyethyl)-2-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-[6-(1-hydroxyethyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537925) is 1-[6-(1-hydroxyethyl)-2-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-[6-(1-hydroxyethyl)-2-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-[6-(1-hydroxyethyl)-2-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-c1cccc(C(C)O)n1.

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

The InChIKey is GLMDBZWAHRBLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-3-11-30-23(33)19-14-26-24(27-18-8-7-16-9-10-25-13-17(16)12-18)29-22(19)31(30)21-6-4-5-20(28-21)15(2)32/h3-8,12,14-15,25,32H,1,9-11,13H2,2H3,(H,26,27,29).

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

1-[6-(1-hydroxyethyl)-2-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 443.51 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1-hydroxyethyl)-2-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 138537925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).