5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H25FN6O2 — CID 166760571

IUPAC5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCn1nc2c(N3C[C@@H](C)O[C@@H](C)C3)c(-c3ccc(F)cc3)nc(N)n2c1=O
InChIInChI=1S/C20H25FN6O2/c1-4-9-26-20(28)27-18(24-26)17(25-10-12(2)29-13(3)11-25)16(23-19(27)22)14-5-7-15(21)8-6-14/h5-8,12-13H,4,9-11H2,1-3H3,(H2,22,23)/t12-,13+
InChIKeyOVGHXZIIIAAPCB-BETUJISGSA-N
MW400.46 g/mol
LogP2.30
Rot. Bonds4

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

5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760571) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166760571
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCn1nc2c(N3C[C@@H](C)O[C@@H](C)C3)c(-c3ccc(F)cc3)nc(N)n2c1=O
InChIInChI=1S/C20H25FN6O2/c1-4-9-26-20(28)27-18(24-26)17(25-10-12(2)29-13(3)11-25)16(23-19(27)22)14-5-7-15(21)8-6-14/h5-8,12-13H,4,9-11H2,1-3H3,(H2,22,23)/t12-,13+
InChIKeyOVGHXZIIIAAPCB-BETUJISGSA-N
XLogP2.30
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760571) is 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[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]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCCn1nc2c(N3C[C@@H](C)O[C@@H](C)C3)c(-c3ccc(F)cc3)nc(N)n2c1=O.
What is the InChIKey of 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is OVGHXZIIIAAPCB-BETUJISGSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-4-9-26-20(28)27-18(24-26)17(25-10-12(2)29-13(3)11-25)16(23-19(27)22)14-5-7-15(21)8-6-14/h5-8,12-13H,4,9-11H2,1-3H3,(H2,22,23)/t12-,13+.
What are the key properties of 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 400.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-propyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).