1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one

C27H28F3N7O — CID 138538064

About 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one

1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138538064) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138538064
• Molecular Formula: C27H28F3N7O
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.23
• IUPAC Name: 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4C(F)(F)F)nc2n1-c1ccnc(C(C)(C)C)c1
• InChI: InChI=1S/C27H28F3N7O/c1-5-12-36-24(38)20-15-33-25(35-23(20)37(36)18-9-11-31-21(14-18)26(2,3)4)34-17-6-7-19-16(13-17)8-10-32-22(19)27(28,29)30/h5-7,9,11,13-15,22,32H,1,8,10,12H2,2-4H3,(H,33,34,35)
• InChIKey: PJBXAVFRLLWANH-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 138538064) is 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4C(F)(F)F)nc2n1-c1ccnc(C(C)(C)C)c1.

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

The InChIKey is PJBXAVFRLLWANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-5-12-36-24(38)20-15-33-25(35-23(20)37(36)18-9-11-31-21(14-18)26(2,3)4)34-17-6-7-19-16(13-17)8-10-32-22(19)27(28,29)30/h5-7,9,11,13-15,22,32H,1,8,10,12H2,2-4H3,(H,33,34,35).

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

1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 523.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138538064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).