3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C27H23ClF3N5O — CID 53345025

About 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53345025) has the molecular formula C27H23ClF3N5O and a molecular weight of 525.96 g/mol. Its IUPAC name is 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 53345025
• Molecular Formula: C27H23ClF3N5O
• Molecular Weight: 525.96 g/mol
• Exact Mass: 525.15
• IUPAC Name: 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)n1nc(-c2ccc3cc(OCc4ccc(CC(F)(F)F)c(Cl)c4)ccc3c2)c2c(N)ncnc21
• InChI: InChI=1S/C27H23ClF3N5O/c1-15(2)36-26-23(25(32)33-14-34-26)24(35-36)19-6-5-18-11-21(8-7-17(18)10-19)37-13-16-3-4-20(22(28)9-16)12-27(29,30)31/h3-11,14-15H,12-13H2,1-2H3,(H2,32,33,34)
• InChIKey: PYEQRYTVMCYLNY-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.96
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 53345025) is 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2ccc3cc(OCc4ccc(CC(F)(F)F)c(Cl)c4)ccc3c2)c2c(N)ncnc21.

What is the InChIKey of 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is PYEQRYTVMCYLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O/c1-15(2)36-26-23(25(32)33-14-34-26)24(35-36)19-6-5-18-11-21(8-7-17(18)10-19)37-13-16-3-4-20(22(28)9-16)12-27(29,30)31/h3-11,14-15H,12-13H2,1-2H3,(H2,32,33,34).

What are the key properties of 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 525.96 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]methoxy]naphthalen-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53345025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).