3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one

C19H14F2N8O — CID 70922299

IUPAC3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cccn2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C19H14F2N8O/c1-10(26-17-15-16(23-8-22-15)24-9-25-17)18-27-14-3-2-4-28(14)19(30)29(18)13-6-11(20)5-12(21)7-13/h2-10H,1H3,(H2,22,23,24,25,26)
InChIKeyOGZMTVHURKRWEX-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.60
Rot. Bonds4

About 3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one

3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one (PubChem CID 70922299) has the molecular formula C19H14F2N8O and a molecular weight of 408.37 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
PubChem CID70922299
Molecular FormulaC19H14F2N8O
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cccn2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C19H14F2N8O/c1-10(26-17-15-16(23-8-22-15)24-9-25-17)18-27-14-3-2-4-28(14)19(30)29(18)13-6-11(20)5-12(21)7-13/h2-10H,1H3,(H2,22,23,24,25,26)
InChIKeyOGZMTVHURKRWEX-UHFFFAOYSA-N
XLogP2.60
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70922260
3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70979544
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 70922429
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 70922102
5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73053371
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
3-(3,4-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044127
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
3-(2,4-difluorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044232

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one (CID 70922299) is 3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nc2cccn2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is OGZMTVHURKRWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N8O/c1-10(26-17-15-16(23-8-22-15)24-9-25-17)18-27-14-3-2-4-28(14)19(30)29(18)13-6-11(20)5-12(21)7-13/h2-10H,1H3,(H2,22,23,24,25,26).
What are the key properties of 3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 408.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 70922299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).