[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate

C22H18Cl2FN5O2S — CID 172620889

IUPAC[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate
SMILESCC(=O)OCc1cc(Cl)cc(SNc2cccc(-c3nc(C)n4ccnc(N)c34)c2F)c1Cl
InChIInChI=1S/C22H18Cl2FN5O2S/c1-11-28-20(21-22(26)27-6-7-30(11)21)15-4-3-5-16(19(15)25)29-33-17-9-14(23)8-13(18(17)24)10-32-12(2)31/h3-9,29H,10H2,1-2H3,(H2,26,27)
InChIKeyAHIPCTKQXDGYRO-UHFFFAOYSA-N
MW506.39 g/mol
LogP5.92
Rot. Bonds6

About [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate

[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate (PubChem CID 172620889) has the molecular formula C22H18Cl2FN5O2S and a molecular weight of 506.39 g/mol. Its IUPAC name is [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate.

Molecular Properties

Compound Name[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate
PubChem CID172620889
Molecular FormulaC22H18Cl2FN5O2S
Molecular Weight506.39 g/mol
Exact Mass505.05
IUPAC Name[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate
SMILESCC(=O)OCc1cc(Cl)cc(SNc2cccc(-c3nc(C)n4ccnc(N)c34)c2F)c1Cl
InChIInChI=1S/C22H18Cl2FN5O2S/c1-11-28-20(21-22(26)27-6-7-30(11)21)15-4-3-5-16(19(15)25)29-33-17-9-14(23)8-13(18(17)24)10-32-12(2)31/h3-9,29H,10H2,1-2H3,(H2,26,27)
InChIKeyAHIPCTKQXDGYRO-UHFFFAOYSA-N
XLogP5.92
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.39
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol
CID 172620811
5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620869
5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620870
[2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol
CID 156833206
6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2-fluorophenyl]quinazolin-2-amine
CID 156832923
[2-amino-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]-2,6-difluorophenyl]-5-oxopyrido[4,3-d]pyrimidin-8-yl]methyl acetate
CID 170445225
(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol
CID 168723972
[4-[2-(2-amino-3-pyridinyl)-6-fluoroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate
CID 171495972
(3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate
CID 168914274
(3,4-difluoro-2-methylphenyl)methyl acetate
CID 130139606
[8-[(2,6-dichlorobenzoyl)amino]-2-methylimidazo[1,2-a]pyridin-3-yl]methyl acetate
CID 57093826
(6-methylnaphthalen-1-yl)methyl acetate
CID 13499502

Frequently Asked Questions

What is the IUPAC name of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate?
The IUPAC name of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate (CID 172620889) is [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate.
What is the SMILES notation for [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate?
The canonical SMILES for [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate is CC(=O)OCc1cc(Cl)cc(SNc2cccc(-c3nc(C)n4ccnc(N)c34)c2F)c1Cl.
What is the InChIKey of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate?
The InChIKey is AHIPCTKQXDGYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN5O2S/c1-11-28-20(21-22(26)27-6-7-30(11)21)15-4-3-5-16(19(15)25)29-33-17-9-14(23)8-13(18(17)24)10-32-12(2)31/h3-9,29H,10H2,1-2H3,(H2,26,27).
What are the key properties of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate?
[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate has a molecular weight of 506.39 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-2,5-dichlorophenyl]methyl acetate is sourced from PubChem (CID 172620889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).