(2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol

C11H14F3N5O — CID 95875070

IUPAC(2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol
SMILESCc1nc(NC[C@H](O)C(F)(F)F)c2c(C)nn(C)c2n1
InChIInChI=1S/C11H14F3N5O/c1-5-8-9(15-4-7(20)11(12,13)14)16-6(2)17-10(8)19(3)18-5/h7,20H,4H2,1-3H3,(H,15,16,17)/t7-/m0/s1
InChIKeyGNPKOUFAIYFENX-ZETCQYMHSA-N
MW289.26 g/mol
LogP1.32
Rot. Bonds3

About (2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol

(2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol (PubChem CID 95875070) has the molecular formula C11H14F3N5O and a molecular weight of 289.26 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol
PubChem CID95875070
Molecular FormulaC11H14F3N5O
Molecular Weight289.26 g/mol
Exact Mass289.12
IUPAC Name(2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol
SMILESCc1nc(NC[C@H](O)C(F)(F)F)c2c(C)nn(C)c2n1
InChIInChI=1S/C11H14F3N5O/c1-5-8-9(15-4-7(20)11(12,13)14)16-6(2)17-10(8)19(3)18-5/h7,20H,4H2,1-3H3,(H,15,16,17)/t7-/m0/s1
InChIKeyGNPKOUFAIYFENX-ZETCQYMHSA-N
XLogP1.32
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol (CID 95875070) is (2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol is Cc1nc(NC[C@H](O)C(F)(F)F)c2c(C)nn(C)c2n1.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is GNPKOUFAIYFENX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14F3N5O/c1-5-8-9(15-4-7(20)11(12,13)14)16-6(2)17-10(8)19(3)18-5/h7,20H,4H2,1-3H3,(H,15,16,17)/t7-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 289.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[(1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 95875070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).