1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

C25H25F4N7O — CID 155203084

About 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155203084) has the molecular formula C25H25F4N7O and a molecular weight of 515.52 g/mol. Its IUPAC name is 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155203084
• Molecular Formula: C25H25F4N7O
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(C)c1ccc(F)c(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2CC(F)(F)F)n1
• InChI: InChI=1S/C25H25F4N7O/c1-24(2,3)19-7-6-18(26)21(33-19)36-20-17(22(37)35(36)13-25(27,28)29)12-31-23(34-20)32-16-5-4-15-11-30-9-8-14(15)10-16/h4-7,10,12,30H,8-9,11,13H2,1-3H3,(H,31,32,34)
• InChIKey: TVAMYVLELWOHCO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 155203084) is 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(C)c1ccc(F)c(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2CC(F)(F)F)n1.

What is the InChIKey of 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is TVAMYVLELWOHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7O/c1-24(2,3)19-7-6-18(26)21(33-19)36-20-17(22(37)35(36)13-25(27,28)29)12-31-23(34-20)32-16-5-4-15-11-30-9-8-14(15)10-16/h4-7,10,12,30H,8-9,11,13H2,1-3H3,(H,31,32,34).

What are the key properties of 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 515.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butyl-3-fluoro-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155203084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).