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

C25H28N8O — CID 138537789

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

1-(6-tert-butylpyrimidin-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537789) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-(6-tert-butylpyrimidin-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-tert-butylpyrimidin-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537789
• Molecular Formula: C25H28N8O
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.24
• IUPAC Name: 1-(6-tert-butylpyrimidin-4-yl)-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-c1cc(C(C)(C)C)ncn1
• InChI: InChI=1S/C25H28N8O/c1-5-10-32-23(34)19-14-27-24(30-18-7-6-17-13-26-9-8-16(17)11-18)31-22(19)33(32)21-12-20(25(2,3)4)28-15-29-21/h5-7,11-12,14-15,26H,1,8-10,13H2,2-4H3,(H,27,30,31)
• InChIKey: UJCAUYQJUVOVAI-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	3.24
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-(6-tert-butylpyrimidin-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(6-tert-butylpyrimidin-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537789) is 1-(6-tert-butylpyrimidin-4-yl)-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-(6-tert-butylpyrimidin-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(6-tert-butylpyrimidin-4-yl)-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-c1cc(C(C)(C)C)ncn1.

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

The InChIKey is UJCAUYQJUVOVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-5-10-32-23(34)19-14-27-24(30-18-7-6-17-13-26-9-8-16(17)11-18)31-22(19)33(32)21-12-20(25(2,3)4)28-15-29-21/h5-7,11-12,14-15,26H,1,8-10,13H2,2-4H3,(H,27,30,31).

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

1-(6-tert-butylpyrimidin-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 456.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butylpyrimidin-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).