2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol

C23H27F3N4O2 — CID 71716799

IUPAC2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol
SMILESCc1nn2c(NCCO)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C23H27F3N4O2/c1-14-17(4-3-5-19(14)23(24,25)26)12-18-15(2)29-30-21(27-8-9-31)13-20(28-22(18)30)16-6-10-32-11-7-16/h3-5,13,16,27,31H,6-12H2,1-2H3
InChIKeyYLMHYWAUKMJLBJ-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.25
Rot. Bonds6

About 2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol

2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol (PubChem CID 71716799) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol
PubChem CID71716799
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol
SMILESCc1nn2c(NCCO)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C23H27F3N4O2/c1-14-17(4-3-5-19(14)23(24,25)26)12-18-15(2)29-30-21(27-8-9-31)13-20(28-22(18)30)16-6-10-32-11-7-16/h3-5,13,16,27,31H,6-12H2,1-2H3
InChIKeyYLMHYWAUKMJLBJ-UHFFFAOYSA-N
XLogP4.25
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol?
The IUPAC name of 2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol (CID 71716799) is 2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol?
The canonical SMILES for 2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol is Cc1nn2c(NCCO)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C.
What is the InChIKey of 2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol?
The InChIKey is YLMHYWAUKMJLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-14-17(4-3-5-19(14)23(24,25)26)12-18-15(2)29-30-21(27-8-9-31)13-20(28-22(18)30)16-6-10-32-11-7-16/h3-5,13,16,27,31H,6-12H2,1-2H3.
What are the key properties of 2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol?
2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol has a molecular weight of 448.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol is sourced from PubChem (CID 71716799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).