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

C23H17F2N7O2 — CID 156863708

IUPAC5-amino-2-[(3,5-difluoro-2-pyridinyl)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(Cc4ncc(F)cc4F)nc23)ccc1=O
InChIInChI=1S/C23H17F2N7O2/c1-30-11-14(7-8-18(30)33)19-20(13-5-3-2-4-6-13)28-22(26)32-21(19)29-31(23(32)34)12-17-16(25)9-15(24)10-27-17/h2-11H,12H2,1H3,(H2,26,28)
InChIKeyWRVSKDCDRFPFDV-UHFFFAOYSA-N
MW461.43 g/mol
LogP2.23
Rot. Bonds4

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

5-amino-2-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863708) has the molecular formula C23H17F2N7O2 and a molecular weight of 461.43 g/mol. Its IUPAC name is 5-amino-2-[(3,5-difluoro-2-pyridinyl)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-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863708
Molecular FormulaC23H17F2N7O2
Molecular Weight461.43 g/mol
Exact Mass461.14
IUPAC Name5-amino-2-[(3,5-difluoro-2-pyridinyl)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(Cc4ncc(F)cc4F)nc23)ccc1=O
InChIInChI=1S/C23H17F2N7O2/c1-30-11-14(7-8-18(30)33)19-20(13-5-3-2-4-6-13)28-22(26)32-21(19)29-31(23(32)34)12-17-16(25)9-15(24)10-27-17/h2-11H,12H2,1H3,(H2,26,28)
InChIKeyWRVSKDCDRFPFDV-UHFFFAOYSA-N
XLogP2.23
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-amino-2-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

5-amino-2-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864144
5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863761
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863921
5-amino-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864060
5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166760514
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864193
5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760256
5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863703
5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863829
5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 170199914
5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864098
5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166760071

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3,5-difluoro-2-pyridinyl)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-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863708) is 5-amino-2-[(3,5-difluoro-2-pyridinyl)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-[(3,5-difluoro-2-pyridinyl)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-[(3,5-difluoro-2-pyridinyl)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(Cc4ncc(F)cc4F)nc23)ccc1=O.
What is the InChIKey of 5-amino-2-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is WRVSKDCDRFPFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N7O2/c1-30-11-14(7-8-18(30)33)19-20(13-5-3-2-4-6-13)28-22(26)32-21(19)29-31(23(32)34)12-17-16(25)9-15(24)10-27-17/h2-11H,12H2,1H3,(H2,26,28).
What are the key properties of 5-amino-2-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-[(3,5-difluoro-2-pyridinyl)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 461.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3,5-difluoro-2-pyridinyl)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 156863708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).