1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone

C22H20FN5O — CID 22577519

IUPAC1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2c(C)c(C)nc3nc(Cc4cccc(F)c4)nn23)cc1
InChIInChI=1S/C22H20FN5O/c1-13-14(2)24-22-26-20(12-16-5-4-6-18(23)11-16)27-28(22)21(13)25-19-9-7-17(8-10-19)15(3)29/h4-11,25H,12H2,1-3H3
InChIKeyVRJIPPZUMHMEGR-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.42
Rot. Bonds5

About 1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone

1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone (PubChem CID 22577519) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone
PubChem CID22577519
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2c(C)c(C)nc3nc(Cc4cccc(F)c4)nn23)cc1
InChIInChI=1S/C22H20FN5O/c1-13-14(2)24-22-26-20(12-16-5-4-6-18(23)11-16)27-28(22)21(13)25-19-9-7-17(8-10-19)15(3)29/h4-11,25H,12H2,1-3H3
InChIKeyVRJIPPZUMHMEGR-UHFFFAOYSA-N
XLogP4.42
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46352593
6-ethyl-2-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46352569
N-(4-acetylphenyl)-2-(3-fluorophenyl)acetamide
CID 8023465
2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62746115
11-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50801597
7-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 22577504
N-(4-ethylphenyl)-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 50800239
N-(4-acetylphenyl)-2-(6-chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 6501318
4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090444
N-(4-ethylphenyl)-11-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50801544
1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931474
6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1481575

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone (CID 22577519) is 1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2c(C)c(C)nc3nc(Cc4cccc(F)c4)nn23)cc1.
What is the InChIKey of 1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone?
The InChIKey is VRJIPPZUMHMEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-13-14(2)24-22-26-20(12-16-5-4-6-18(23)11-16)27-28(22)21(13)25-19-9-7-17(8-10-19)15(3)29/h4-11,25H,12H2,1-3H3.
What are the key properties of 1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone?
1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone has a molecular weight of 389.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22577519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).