(2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol

C16H19FN6O — CID 7442752

IUPAC(2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol
SMILESCCc1nc(NC[C@@H](C)O)c2nnn(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C16H19FN6O/c1-3-13-19-15(18-8-10(2)24)14-16(20-13)23(22-21-14)9-11-4-6-12(17)7-5-11/h4-7,10,24H,3,8-9H2,1-2H3,(H,18,19,20)/t10-/m1/s1
InChIKeyYXOWRFXYFWUGFG-SNVBAGLBSA-N
MW330.37 g/mol
LogP1.76
Rot. Bonds6

About (2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol

(2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol (PubChem CID 7442752) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is (2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol
PubChem CID7442752
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name(2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol
SMILESCCc1nc(NC[C@@H](C)O)c2nnn(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C16H19FN6O/c1-3-13-19-15(18-8-10(2)24)14-16(20-13)23(22-21-14)9-11-4-6-12(17)7-5-11/h4-7,10,24H,3,8-9H2,1-2H3,(H,18,19,20)/t10-/m1/s1
InChIKeyYXOWRFXYFWUGFG-SNVBAGLBSA-N
XLogP1.76
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol?
The IUPAC name of (2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol (CID 7442752) is (2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol is CCc1nc(NC[C@@H](C)O)c2nnn(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of (2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol?
The InChIKey is YXOWRFXYFWUGFG-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19FN6O/c1-3-13-19-15(18-8-10(2)24)14-16(20-13)23(22-21-14)9-11-4-6-12(17)7-5-11/h4-7,10,24H,3,8-9H2,1-2H3,(H,18,19,20)/t10-/m1/s1.
What are the key properties of (2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol?
(2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol has a molecular weight of 330.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol is sourced from PubChem (CID 7442752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).