1-(2-tert-butyl-1,3-thiazol-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C24H27N7OS — CID 138537664

About 1-(2-tert-butyl-1,3-thiazol-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-(2-tert-butyl-1,3-thiazol-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537664) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazol-4-yl)-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-tert-butyl-1,3-thiazol-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537664
• Molecular Formula: C24H27N7OS
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.20
• IUPAC Name: 1-(2-tert-butyl-1,3-thiazol-4-yl)-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-c1csc(C(C)(C)C)n1
• InChI: InChI=1S/C24H27N7OS/c1-5-10-30-21(32)18-13-26-23(27-17-7-6-15-8-9-25-12-16(15)11-17)29-20(18)31(30)19-14-33-22(28-19)24(2,3)4/h5-7,11,13-14,25H,1,8-10,12H2,2-4H3,(H,26,27,29)
• InChIKey: IGTZZLOFRSEBHB-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	3.91
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-tert-butyl-1,3-thiazol-4-yl)-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-tert-butyl-1,3-thiazol-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537664) is 1-(2-tert-butyl-1,3-thiazol-4-yl)-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-tert-butyl-1,3-thiazol-4-yl)-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-tert-butyl-1,3-thiazol-4-yl)-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-c1csc(C(C)(C)C)n1.

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

The InChIKey is IGTZZLOFRSEBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-5-10-30-21(32)18-13-26-23(27-17-7-6-15-8-9-25-12-16(15)11-17)29-20(18)31(30)19-14-33-22(28-19)24(2,3)4/h5-7,11,13-14,25H,1,8-10,12H2,2-4H3,(H,26,27,29).

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

1-(2-tert-butyl-1,3-thiazol-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 461.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-1,3-thiazol-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).