1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine

C21H21BrClN5O2 — CID 134600683

IUPAC1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCOc1c(C(C)c2nc(Br)c3c(N)nccn23)cc(Cl)c(C)c1-c1c(C)noc1C
InChIInChI=1S/C21H21BrClN5O2/c1-9(21-26-19(22)17-20(24)25-6-7-28(17)21)13-8-14(23)10(2)15(18(13)29-5)16-11(3)27-30-12(16)4/h6-9H,1-5H3,(H2,24,25)
InChIKeySDHFIKCUQYIBKJ-UHFFFAOYSA-N
MW490.79 g/mol
LogP5.47
Rot. Bonds4

About 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine

1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 134600683) has the molecular formula C21H21BrClN5O2 and a molecular weight of 490.79 g/mol. Its IUPAC name is 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID134600683
Molecular FormulaC21H21BrClN5O2
Molecular Weight490.79 g/mol
Exact Mass489.06
IUPAC Name1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCOc1c(C(C)c2nc(Br)c3c(N)nccn23)cc(Cl)c(C)c1-c1c(C)noc1C
InChIInChI=1S/C21H21BrClN5O2/c1-9(21-26-19(22)17-20(24)25-6-7-28(17)21)13-8-14(23)10(2)15(18(13)29-5)16-11(3)27-30-12(16)4/h6-9H,1-5H3,(H2,24,25)
InChIKeySDHFIKCUQYIBKJ-UHFFFAOYSA-N
XLogP5.47
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.79
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine (CID 134600683) is 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is COc1c(C(C)c2nc(Br)c3c(N)nccn23)cc(Cl)c(C)c1-c1c(C)noc1C.
What is the InChIKey of 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is SDHFIKCUQYIBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN5O2/c1-9(21-26-19(22)17-20(24)25-6-7-28(17)21)13-8-14(23)10(2)15(18(13)29-5)16-11(3)27-30-12(16)4/h6-9H,1-5H3,(H2,24,25).
What are the key properties of 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine?
1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 490.79 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-[5-chloro-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-4-methylphenyl]ethyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 134600683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).