1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol

C14H15F3N6O2 — CID 167775153

IUPAC1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol
SMILESCc1cnc(C(O)(CCNc2ncnc3c2cnn3C)C(F)(F)F)o1
InChIInChI=1S/C14H15F3N6O2/c1-8-5-19-12(25-8)13(24,14(15,16)17)3-4-18-10-9-6-22-23(2)11(9)21-7-20-10/h5-7,24H,3-4H2,1-2H3,(H,18,20,21)
InChIKeyGVWKSKRKESWWLP-UHFFFAOYSA-N
MW356.31 g/mol
LogP1.91
Rot. Bonds5

About 1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol

1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol (PubChem CID 167775153) has the molecular formula C14H15F3N6O2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol
PubChem CID167775153
Molecular FormulaC14H15F3N6O2
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Name1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol
SMILESCc1cnc(C(O)(CCNc2ncnc3c2cnn3C)C(F)(F)F)o1
InChIInChI=1S/C14H15F3N6O2/c1-8-5-19-12(25-8)13(24,14(15,16)17)3-4-18-10-9-6-22-23(2)11(9)21-7-20-10/h5-7,24H,3-4H2,1-2H3,(H,18,20,21)
InChIKeyGVWKSKRKESWWLP-UHFFFAOYSA-N
XLogP1.91
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol (CID 167775153) is 1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol is Cc1cnc(C(O)(CCNc2ncnc3c2cnn3C)C(F)(F)F)o1.
What is the InChIKey of 1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol?
The InChIKey is GVWKSKRKESWWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O2/c1-8-5-19-12(25-8)13(24,14(15,16)17)3-4-18-10-9-6-22-23(2)11(9)21-7-20-10/h5-7,24H,3-4H2,1-2H3,(H,18,20,21).
What are the key properties of 1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol?
1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol has a molecular weight of 356.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(5-methyl-1,3-oxazol-2-yl)-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol is sourced from PubChem (CID 167775153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).