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

C20H22F4N6O2 — CID 166760592

IUPAC5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CN(c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)C[C@H](C)O1
InChIInChI=1S/C20H22F4N6O2/c1-11-9-28(10-12(2)32-11)16-15(13-3-5-14(21)6-4-13)26-18(25)30-17(16)27-29(19(30)31)8-7-20(22,23)24/h3-6,11-12H,7-10H2,1-2H3,(H2,25,26)/t11-,12+
InChIKeyIDCIUJASVHRYBH-TXEJJXNPSA-N
MW454.43 g/mol
LogP2.85
Rot. Bonds4

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

5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760592) has the molecular formula C20H22F4N6O2 and a molecular weight of 454.43 g/mol. Its IUPAC name is 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[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-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166760592
Molecular FormulaC20H22F4N6O2
Molecular Weight454.43 g/mol
Exact Mass454.17
IUPAC Name5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC[C@@H]1CN(c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)C[C@H](C)O1
InChIInChI=1S/C20H22F4N6O2/c1-11-9-28(10-12(2)32-11)16-15(13-3-5-14(21)6-4-13)26-18(25)30-17(16)27-29(19(30)31)8-7-20(22,23)24/h3-6,11-12H,7-10H2,1-2H3,(H2,25,26)/t11-,12+
InChIKeyIDCIUJASVHRYBH-TXEJJXNPSA-N
XLogP2.85
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-(3,3,3-trifluoropropyl)-[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-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760592) is 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[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-(3,3,3-trifluoropropyl)-[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-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C[C@@H]1CN(c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)C[C@H](C)O1.
What is the InChIKey of 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is IDCIUJASVHRYBH-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H22F4N6O2/c1-11-9-28(10-12(2)32-11)16-15(13-3-5-14(21)6-4-13)26-18(25)30-17(16)27-29(19(30)31)8-7-20(22,23)24/h3-6,11-12H,7-10H2,1-2H3,(H2,25,26)/t11-,12+.
What are the key properties of 5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 454.43 g/mol, XLogP of 2.85, 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-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).