1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile

C28H27F3N8O — CID 167017966

About 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile

1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile (PubChem CID 167017966) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile
• PubChem CID: 167017966
• Molecular Formula: C28H27F3N8O
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.23
• IUPAC Name: 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile
• SMILES: CC1(C)CNCc2cc(Nc3ncc4c(=O)n(CC(F)(F)F)n(-c5ccnc(C6(C#N)CCC6)c5)c4n3)ccc21
• InChI: InChI=1S/C28H27F3N8O/c1-26(2)15-33-12-17-10-18(4-5-21(17)26)36-25-35-13-20-23(37-25)39(38(24(20)40)16-28(29,30)31)19-6-9-34-22(11-19)27(14-32)7-3-8-27/h4-6,9-11,13,33H,3,7-8,12,15-16H2,1-2H3,(H,35,36,37)
• InChIKey: VFFMBPMBFCZYIT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 113.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?

The IUPAC name of 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile (CID 167017966) is 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile is CC1(C)CNCc2cc(Nc3ncc4c(=O)n(CC(F)(F)F)n(-c5ccnc(C6(C#N)CCC6)c5)c4n3)ccc21.

What is the InChIKey of 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?

The InChIKey is VFFMBPMBFCZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-26(2)15-33-12-17-10-18(4-5-21(17)26)36-25-35-13-20-23(37-25)39(38(24(20)40)16-28(29,30)31)19-6-9-34-22(11-19)27(14-32)7-3-8-27/h4-6,9-11,13,33H,3,7-8,12,15-16H2,1-2H3,(H,35,36,37).

What are the key properties of 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?

1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile has a molecular weight of 548.57 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 167017966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).