5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

C21H15F2N7OS — CID 146490977

IUPAC5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2c(-c3nccs3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)ccc1=O
InChIInChI=1S/C21H15F2N7OS/c1-29-10-11(5-6-16(29)31)17-18(20-25-7-8-32-20)27-21(24)30-19(17)26-15(28-30)9-12-13(22)3-2-4-14(12)23/h2-8,10H,9H2,1H3,(H2,24,27)
InChIKeyVLEJDOHBWVIJDB-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.06
Rot. Bonds4

About 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (PubChem CID 146490977) has the molecular formula C21H15F2N7OS and a molecular weight of 451.46 g/mol. Its IUPAC name is 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
PubChem CID146490977
Molecular FormulaC21H15F2N7OS
Molecular Weight451.46 g/mol
Exact Mass451.10
IUPAC Name5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2c(-c3nccs3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)ccc1=O
InChIInChI=1S/C21H15F2N7OS/c1-29-10-11(5-6-16(29)31)17-18(20-25-7-8-32-20)27-21(24)30-19(17)26-15(28-30)9-12-13(22)3-2-4-14(12)23/h2-8,10H,9H2,1H3,(H2,24,27)
InChIKeyVLEJDOHBWVIJDB-UHFFFAOYSA-N
XLogP3.06
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (CID 146490977) is 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is Cn1cc(-c2c(-c3nccs3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)ccc1=O.
What is the InChIKey of 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The InChIKey is VLEJDOHBWVIJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N7OS/c1-29-10-11(5-6-16(29)31)17-18(20-25-7-8-32-20)27-21(24)30-19(17)26-15(28-30)9-12-13(22)3-2-4-14(12)23/h2-8,10H,9H2,1H3,(H2,24,27).
What are the key properties of 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one has a molecular weight of 451.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 146490977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).