5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H24FN7O2 — CID 166767972

IUPAC5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)C[C@H](C)O1
InChIInChI=1S/C23H24FN7O2/c1-14-11-29(12-15(2)33-14)20-19(16-6-4-3-5-7-16)27-22(25)31-21(20)28-30(23(31)32)13-18-9-8-17(24)10-26-18/h3-10,14-15H,11-13H2,1-2H3,(H2,25,27)/t14-,15+
InChIKeyQKJISDGJUZBGJQ-GASCZTMLSA-N
MW449.49 g/mol
LogP2.34
Rot. Bonds4

About 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166767972) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166767972
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)C[C@H](C)O1
InChIInChI=1S/C23H24FN7O2/c1-14-11-29(12-15(2)33-14)20-19(16-6-4-3-5-7-16)27-22(25)31-21(20)28-30(23(31)32)13-18-9-8-17(24)10-26-18/h3-10,14-15H,11-13H2,1-2H3,(H2,25,27)/t14-,15+
InChIKeyQKJISDGJUZBGJQ-GASCZTMLSA-N
XLogP2.34
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166767972) is 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C[C@@H]1CN(c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccc(F)cn4)nc23)C[C@H](C)O1.
What is the InChIKey of 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QKJISDGJUZBGJQ-GASCZTMLSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-14-11-29(12-15(2)33-14)20-19(16-6-4-3-5-7-16)27-22(25)31-21(20)28-30(23(31)32)13-18-9-8-17(24)10-26-18/h3-10,14-15H,11-13H2,1-2H3,(H2,25,27)/t14-,15+.
What are the key properties of 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 449.49 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166767972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).