1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

C25H24F5N7O — CID 155204079

About 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155204079) has the molecular formula C25H24F5N7O and a molecular weight of 533.51 g/mol. Its IUPAC name is 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155204079
• Molecular Formula: C25H24F5N7O
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.20
• IUPAC Name: 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(CF)c1cc(-n2c3nc(Nc4cc5c(cc4F)CNCC5)ncc3c(=O)n2CC(F)(F)F)ccn1
• InChI: InChI=1S/C25H24F5N7O/c1-24(2,12-26)20-9-16(4-6-32-20)37-21-17(22(38)36(37)13-25(28,29)30)11-33-23(35-21)34-19-8-14-3-5-31-10-15(14)7-18(19)27/h4,6-9,11,31H,3,5,10,12-13H2,1-2H3,(H,33,34,35)
• InChIKey: ONLAYEBKDJNFPE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 155204079) is 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(CF)c1cc(-n2c3nc(Nc4cc5c(cc4F)CNCC5)ncc3c(=O)n2CC(F)(F)F)ccn1.

What is the InChIKey of 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is ONLAYEBKDJNFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N7O/c1-24(2,12-26)20-9-16(4-6-32-20)37-21-17(22(38)36(37)13-25(28,29)30)11-33-23(35-21)34-19-8-14-3-5-31-10-15(14)7-18(19)27/h4,6-9,11,31H,3,5,10,12-13H2,1-2H3,(H,33,34,35).

What are the key properties of 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 533.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155204079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).