5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C22H20F2N6O3 — CID 156863745

IUPAC5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CC4CC(F)(F)CO4)nc23)ccc1=O
InChIInChI=1S/C22H20F2N6O3/c1-28-10-14(7-8-16(28)31)17-18(13-5-3-2-4-6-13)26-20(25)30-19(17)27-29(21(30)32)11-15-9-22(23,24)12-33-15/h2-8,10,15H,9,11-12H2,1H3,(H2,25,26)
InChIKeyQAXPJMGIOHDCMS-UHFFFAOYSA-N
MW454.44 g/mol
LogP1.93
Rot. Bonds4

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

5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863745) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is 5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863745
Molecular FormulaC22H20F2N6O3
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CC4CC(F)(F)CO4)nc23)ccc1=O
InChIInChI=1S/C22H20F2N6O3/c1-28-10-14(7-8-16(28)31)17-18(13-5-3-2-4-6-13)26-20(25)30-19(17)27-29(21(30)32)11-15-9-22(23,24)12-33-15/h2-8,10,15H,9,11-12H2,1H3,(H2,25,26)
InChIKeyQAXPJMGIOHDCMS-UHFFFAOYSA-N
XLogP1.93
TPSA109.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863745) is 5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cn1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CC4CC(F)(F)CO4)nc23)ccc1=O.
What is the InChIKey of 5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QAXPJMGIOHDCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c1-28-10-14(7-8-16(28)31)17-18(13-5-3-2-4-6-13)26-20(25)30-19(17)27-29(21(30)32)11-15-9-22(23,24)12-33-15/h2-8,10,15H,9,11-12H2,1H3,(H2,25,26).
What are the key properties of 5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 454.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4,4-difluorooxolan-2-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).