1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine

C22H18F4N6S — CID 59130383

IUPAC1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine
SMILESC=C(Nc1ccc(-c2nc(SC)n3ccnc(N)c23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H18F4N6S/c1-12(30-17-11-14(22(24,25)26)5-8-16(17)23)29-15-6-3-13(4-7-15)18-19-20(27)28-9-10-32(19)21(31-18)33-2/h3-11,29-30H,1H2,2H3,(H2,27,28)
InChIKeyLXUJVYKEVQRASJ-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.85
Rot. Bonds6

About 1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine

1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine (PubChem CID 59130383) has the molecular formula C22H18F4N6S and a molecular weight of 474.49 g/mol. Its IUPAC name is 1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine
PubChem CID59130383
Molecular FormulaC22H18F4N6S
Molecular Weight474.49 g/mol
Exact Mass474.12
IUPAC Name1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine
SMILESC=C(Nc1ccc(-c2nc(SC)n3ccnc(N)c23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H18F4N6S/c1-12(30-17-11-14(22(24,25)26)5-8-16(17)23)29-15-6-3-13(4-7-15)18-19-20(27)28-9-10-32(19)21(31-18)33-2/h3-11,29-30H,1H2,2H3,(H2,27,28)
InChIKeyLXUJVYKEVQRASJ-UHFFFAOYSA-N
XLogP5.85
TPSA80.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(8-amino-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
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CID 163619460
5-(8-amino-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl)-4-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 178092876
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
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4-[8-amino-3-[(2R)-4-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311530
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CID 121455834
(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylidene-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 145113823
1-[4-[4-amino-7-(2-bromoacetyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59232168
(6R,8aS)-6-[8-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456542
4-[8-amino-3-[(3R)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510332
4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 129126138

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The IUPAC name of 1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine (CID 59130383) is 1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine.
What is the SMILES notation for 1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The canonical SMILES for 1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine is C=C(Nc1ccc(-c2nc(SC)n3ccnc(N)c23)cc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The InChIKey is LXUJVYKEVQRASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6S/c1-12(30-17-11-14(22(24,25)26)5-8-16(17)23)29-15-6-3-13(4-7-15)18-19-20(27)28-9-10-32(19)21(31-18)33-2/h3-11,29-30H,1H2,2H3,(H2,27,28).
What are the key properties of 1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine?
1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine has a molecular weight of 474.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(8-amino-3-methylsulfanylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-N'-[2-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine is sourced from PubChem (CID 59130383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).