N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine

C25H22F5N5O2 — CID 71195879

IUPACN-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(F)cc1C1(C)CC(CNc2nc(C)nc3c2cnn3-c2ccccc2F)(C(F)(F)F)O1
InChIInChI=1S/C25H22F5N5O2/c1-14-33-21(16-11-32-35(22(16)34-14)19-7-5-4-6-18(19)27)31-13-24(25(28,29)30)12-23(2,37-24)17-10-15(26)8-9-20(17)36-3/h4-11H,12-13H2,1-3H3,(H,31,33,34)
InChIKeySYWGUSIYYGWPOO-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.46
Rot. Bonds6

About N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71195879) has the molecular formula C25H22F5N5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71195879
Molecular FormulaC25H22F5N5O2
Molecular Weight519.47 g/mol
Exact Mass519.17
IUPAC NameN-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(F)cc1C1(C)CC(CNc2nc(C)nc3c2cnn3-c2ccccc2F)(C(F)(F)F)O1
InChIInChI=1S/C25H22F5N5O2/c1-14-33-21(16-11-32-35(22(16)34-14)19-7-5-4-6-18(19)27)31-13-24(25(28,29)30)12-23(2,37-24)17-10-15(26)8-9-20(17)36-3/h4-11H,12-13H2,1-3H3,(H,31,33,34)
InChIKeySYWGUSIYYGWPOO-UHFFFAOYSA-N
XLogP5.46
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 71195879) is N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(F)cc1C1(C)CC(CNc2nc(C)nc3c2cnn3-c2ccccc2F)(C(F)(F)F)O1.
What is the InChIKey of N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SYWGUSIYYGWPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O2/c1-14-33-21(16-11-32-35(22(16)34-14)19-7-5-4-6-18(19)27)31-13-24(25(28,29)30)12-23(2,37-24)17-10-15(26)8-9-20(17)36-3/h4-11H,12-13H2,1-3H3,(H,31,33,34).
What are the key properties of N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 519.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)oxetan-2-yl]methyl]-1-(2-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71195879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).