[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol

C21H19ClFN5O2S — CID 172620811

IUPAC[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol
SMILESCOc1c(CO)cc(Cl)cc1SNc1cccc(-c2nc(C)n3ccnc(N)c23)c1F
InChIInChI=1S/C21H19ClFN5O2S/c1-11-26-18(19-21(24)25-6-7-28(11)19)14-4-3-5-15(17(14)23)27-31-16-9-13(22)8-12(10-29)20(16)30-2/h3-9,27,29H,10H2,1-2H3,(H2,24,25)
InChIKeyWCTZFMOXEPTDAB-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.70
Rot. Bonds6

About [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol

[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol (PubChem CID 172620811) has the molecular formula C21H19ClFN5O2S and a molecular weight of 459.93 g/mol. Its IUPAC name is [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol.

Molecular Properties

Compound Name[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol
PubChem CID172620811
Molecular FormulaC21H19ClFN5O2S
Molecular Weight459.93 g/mol
Exact Mass459.09
IUPAC Name[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol
SMILESCOc1c(CO)cc(Cl)cc1SNc1cccc(-c2nc(C)n3ccnc(N)c23)c1F
InChIInChI=1S/C21H19ClFN5O2S/c1-11-26-18(19-21(24)25-6-7-28(11)19)14-4-3-5-15(17(14)23)27-31-16-9-13(22)8-12(10-29)20(16)30-2/h3-9,27,29H,10H2,1-2H3,(H2,24,25)
InChIKeyWCTZFMOXEPTDAB-UHFFFAOYSA-N
XLogP4.70
TPSA97.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.70
H-Bond Donors ≤ 53
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-2,5-dichlorophenyl]methyl acetate
CID 172620889
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-dichlorophenyl)methanol;6-fluoro-14-methyl-N-methylsulfanyl-8,10,13,15-tetrazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,14-heptaen-4-amine
CID 172620903
[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
(2R)-2-[[6-[3-[[2,5-dichloro-3-(hydroxymethyl)phenyl]sulfanylamino]-2,6-difluorophenyl]quinazolin-2-yl]amino]propan-1-ol
CID 168723972
1-[4-[8-amino-3-[(2R)-butan-2-yl]imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 129228964
N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675775
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
[(2R,5R)-5-[8-amino-1-(2,3-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]oxan-2-yl]methanol
CID 165176299
1-[4-(8-amino-3-tert-butylimidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73425700

Frequently Asked Questions

What is the IUPAC name of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol?
The IUPAC name of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol (CID 172620811) is [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol.
What is the SMILES notation for [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol?
The canonical SMILES for [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol is COc1c(CO)cc(Cl)cc1SNc1cccc(-c2nc(C)n3ccnc(N)c23)c1F.
What is the InChIKey of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol?
The InChIKey is WCTZFMOXEPTDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2S/c1-11-26-18(19-21(24)25-6-7-28(11)19)14-4-3-5-15(17(14)23)27-31-16-9-13(22)8-12(10-29)20(16)30-2/h3-9,27,29H,10H2,1-2H3,(H2,24,25).
What are the key properties of [3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol?
[3-[3-(8-amino-3-methylimidazo[1,5-a]pyrazin-1-yl)-2-fluoroanilino]sulfanyl-5-chloro-2-methoxyphenyl]methanol has a molecular weight of 459.93 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 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-5-chloro-2-methoxyphenyl]methanol is sourced from PubChem (CID 172620811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).