3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol

C16H17FN4O2 — CID 171852223

IUPAC3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol
SMILESCc1cc(O)c(-c2nnc(NC[C@@H](C)O)n3cccc23)c(F)c1
InChIInChI=1S/C16H17FN4O2/c1-9-6-11(17)14(13(23)7-9)15-12-4-3-5-21(12)16(20-19-15)18-8-10(2)22/h3-7,10,22-23H,8H2,1-2H3,(H,18,20)/t10-/m1/s1
InChIKeyKOVRHOLXFQELIY-SNVBAGLBSA-N
MW316.34 g/mol
LogP2.34
Rot. Bonds4

About 3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol

3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol (PubChem CID 171852223) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol.

Molecular Properties

Compound Name3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol
PubChem CID171852223
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol
SMILESCc1cc(O)c(-c2nnc(NC[C@@H](C)O)n3cccc23)c(F)c1
InChIInChI=1S/C16H17FN4O2/c1-9-6-11(17)14(13(23)7-9)15-12-4-3-5-21(12)16(20-19-15)18-8-10(2)22/h3-7,10,22-23H,8H2,1-2H3,(H,18,20)/t10-/m1/s1
InChIKeyKOVRHOLXFQELIY-SNVBAGLBSA-N
XLogP2.34
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol?
The IUPAC name of 3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol (CID 171852223) is 3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol.
What is the SMILES notation for 3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol?
The canonical SMILES for 3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol is Cc1cc(O)c(-c2nnc(NC[C@@H](C)O)n3cccc23)c(F)c1.
What is the InChIKey of 3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol?
The InChIKey is KOVRHOLXFQELIY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-9-6-11(17)14(13(23)7-9)15-12-4-3-5-21(12)16(20-19-15)18-8-10(2)22/h3-7,10,22-23H,8H2,1-2H3,(H,18,20)/t10-/m1/s1.
What are the key properties of 3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol?
3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol has a molecular weight of 316.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol is sourced from PubChem (CID 171852223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).