1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol

C24H28N7O2P — CID 138553840

About 1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol

1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol (PubChem CID 138553840) has the molecular formula C24H28N7O2P and a molecular weight of 477.51 g/mol. Its IUPAC name is 1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol.

Molecular Properties

• Compound Name: 1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol
• PubChem CID: 138553840
• Molecular Formula: C24H28N7O2P
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.20
• IUPAC Name: 1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol
• SMILES: C=CCN1C(O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2N1c1cccc(P(C)(C)=O)n1
• InChI: InChI=1S/C24H28N7O2P/c1-4-12-30-23(32)19-15-26-24(27-18-9-8-17-14-25-11-10-16(17)13-18)29-22(19)31(30)20-6-5-7-21(28-20)34(2,3)33/h4-9,13,15,23,25,32H,1,10-12,14H2,2-3H3,(H,26,27,29)
• InChIKey: PNZJHVBNJLXHHZ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 106.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol?

The IUPAC name of 1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol (CID 138553840) is 1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol.

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

The canonical SMILES for 1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol is C=CCN1C(O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2N1c1cccc(P(C)(C)=O)n1.

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

The InChIKey is PNZJHVBNJLXHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N7O2P/c1-4-12-30-23(32)19-15-26-24(27-18-9-8-17-14-25-11-10-16(17)13-18)29-22(19)31(30)20-6-5-7-21(28-20)34(2,3)33/h4-9,13,15,23,25,32H,1,10-12,14H2,2-3H3,(H,26,27,29).

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

1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol has a molecular weight of 477.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol is sourced from PubChem (CID 138553840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).