3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide

C21H22FN7O3 — CID 135315369

IUPAC3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide
SMILESCC1=C(C(N)=O)OC(C)N1c1ccc(F)c(-c2nc3ncc(N4CCOCC4)cn3n2)c1
InChIInChI=1S/C21H22FN7O3/c1-12-18(19(23)30)32-13(2)29(12)14-3-4-17(22)16(9-14)20-25-21-24-10-15(11-28(21)26-20)27-5-7-31-8-6-27/h3-4,9-11,13H,5-8H2,1-2H3,(H2,23,30)
InChIKeyLSWHKXINLFKLQJ-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.67
Rot. Bonds4

About 3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide

3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide (PubChem CID 135315369) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is 3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide
PubChem CID135315369
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide
SMILESCC1=C(C(N)=O)OC(C)N1c1ccc(F)c(-c2nc3ncc(N4CCOCC4)cn3n2)c1
InChIInChI=1S/C21H22FN7O3/c1-12-18(19(23)30)32-13(2)29(12)14-3-4-17(22)16(9-14)20-25-21-24-10-15(11-28(21)26-20)27-5-7-31-8-6-27/h3-4,9-11,13H,5-8H2,1-2H3,(H2,23,30)
InChIKeyLSWHKXINLFKLQJ-UHFFFAOYSA-N
XLogP1.67
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide?
The IUPAC name of 3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide (CID 135315369) is 3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide?
The canonical SMILES for 3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide is CC1=C(C(N)=O)OC(C)N1c1ccc(F)c(-c2nc3ncc(N4CCOCC4)cn3n2)c1.
What is the InChIKey of 3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide?
The InChIKey is LSWHKXINLFKLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-12-18(19(23)30)32-13(2)29(12)14-3-4-17(22)16(9-14)20-25-21-24-10-15(11-28(21)26-20)27-5-7-31-8-6-27/h3-4,9-11,13H,5-8H2,1-2H3,(H2,23,30).
What are the key properties of 3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide?
3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(6-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 135315369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).