1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine

C21H18BrCl2N5O — CID 134600568

IUPAC1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCOc1c(C(C)c2nc(Br)c3c(N)ncc(Cl)n23)cc(Cl)c(C)c1-c1cccnc1
InChIInChI=1S/C21H18BrCl2N5O/c1-10(21-28-19(22)17-20(25)27-9-15(24)29(17)21)13-7-14(23)11(2)16(18(13)30-3)12-5-4-6-26-8-12/h4-10H,1-3H3,(H2,25,27)
InChIKeyDJGKDZFIVGFJMY-UHFFFAOYSA-N
MW507.22 g/mol
LogP5.91
Rot. Bonds4

About 1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine

1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 134600568) has the molecular formula C21H18BrCl2N5O and a molecular weight of 507.22 g/mol. Its IUPAC name is 1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID134600568
Molecular FormulaC21H18BrCl2N5O
Molecular Weight507.22 g/mol
Exact Mass505.01
IUPAC Name1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCOc1c(C(C)c2nc(Br)c3c(N)ncc(Cl)n23)cc(Cl)c(C)c1-c1cccnc1
InChIInChI=1S/C21H18BrCl2N5O/c1-10(21-28-19(22)17-20(25)27-9-15(24)29(17)21)13-7-14(23)11(2)16(18(13)30-3)12-5-4-6-26-8-12/h4-10H,1-3H3,(H2,25,27)
InChIKeyDJGKDZFIVGFJMY-UHFFFAOYSA-N
XLogP5.91
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.22
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine (CID 134600568) is 1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine is COc1c(C(C)c2nc(Br)c3c(N)ncc(Cl)n23)cc(Cl)c(C)c1-c1cccnc1.
What is the InChIKey of 1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is DJGKDZFIVGFJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2N5O/c1-10(21-28-19(22)17-20(25)27-9-15(24)29(17)21)13-7-14(23)11(2)16(18(13)30-3)12-5-4-6-26-8-12/h4-10H,1-3H3,(H2,25,27).
What are the key properties of 1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine?
1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 507.22 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-3-[1-(5-chloro-2-methoxy-4-methyl-3-pyridin-3-ylphenyl)ethyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 134600568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).