1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone

C22H21N7O — CID 167645795

IUPAC1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone
SMILESCCCc1ccc(-c2cnc(N)c(C(=O)Cc3cnccc3-n3ccnn3)n2)cc1
InChIInChI=1S/C22H21N7O/c1-2-3-15-4-6-16(7-5-15)18-14-25-22(23)21(27-18)20(30)12-17-13-24-9-8-19(17)29-11-10-26-28-29/h4-11,13-14H,2-3,12H2,1H3,(H2,23,25)
InChIKeyPVTDMDXYWSRFBJ-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.08
Rot. Bonds7

About 1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone

1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone (PubChem CID 167645795) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone
PubChem CID167645795
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone
SMILESCCCc1ccc(-c2cnc(N)c(C(=O)Cc3cnccc3-n3ccnn3)n2)cc1
InChIInChI=1S/C22H21N7O/c1-2-3-15-4-6-16(7-5-15)18-14-25-22(23)21(27-18)20(30)12-17-13-24-9-8-19(17)29-11-10-26-28-29/h4-11,13-14H,2-3,12H2,1H3,(H2,23,25)
InChIKeyPVTDMDXYWSRFBJ-UHFFFAOYSA-N
XLogP3.08
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-amino-6-[4-[2-(methylamino)ethyl]phenyl]pyrazin-2-yl]-2-[4-(2-methylimidazol-1-yl)-3-pyridinyl]ethanone
CID 167583660
1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(3-hydroxypropylamino)-3-pyridinyl]ethanone
CID 167691380
1-[3-amino-6-[4-(2-aminoethyl)phenyl]pyrazin-2-yl]-2-[4-(3-methoxyazetidin-1-yl)-3-pyridinyl]ethanone
CID 167699791
1-[3-amino-6-[4-(3-aminopropyl)phenyl]pyrazin-2-yl]-2-(4-morpholin-4-yl-3-pyridinyl)ethanone
CID 167672209
benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylazetidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate
CID 167639210
1-[3-amino-6-[4-(2-aminoethyl)phenyl]pyrazin-2-yl]-2-[4-[3-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]ethanone
CID 167547959
1-[3-amino-6-(3-butylphenyl)pyrazin-2-yl]-2-(4-morpholin-4-yl-3-pyridinyl)ethanone
CID 167680699
benzyl N-[2-[4-[5-amino-6-[2-[4-(3-methylpyrrolidin-1-yl)-3-pyridinyl]acetyl]pyrazin-2-yl]phenyl]ethyl]carbamate
CID 167592141
1-(3-amino-6-phenylpyrazin-2-yl)-2-(4-morpholin-4-yl-3-pyridinyl)ethanone
CID 167691905
methyl (2S)-2-amino-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]propanoate
CID 167597149
(2S)-3-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-2-(methylamino)propanoic acid
CID 167698926
1-[4-[5-amino-6-[2-(4-morpholin-4-yl-3-pyridinyl)acetyl]pyrazin-2-yl]phenyl]-4-(methylamino)butan-1-one
CID 167550963

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone (CID 167645795) is 1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone is CCCc1ccc(-c2cnc(N)c(C(=O)Cc3cnccc3-n3ccnn3)n2)cc1.
What is the InChIKey of 1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone?
The InChIKey is PVTDMDXYWSRFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-2-3-15-4-6-16(7-5-15)18-14-25-22(23)21(27-18)20(30)12-17-13-24-9-8-19(17)29-11-10-26-28-29/h4-11,13-14H,2-3,12H2,1H3,(H2,23,25).
What are the key properties of 1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone?
1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone has a molecular weight of 399.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(4-propylphenyl)pyrazin-2-yl]-2-[4-(triazol-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 167645795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).