2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine

C21H16BrClN4O2S — CID 53373727

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESNc1nccc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccccc1Cl
InChIInChI=1S/C21H16BrClN4O2S/c22-13-9-16-17(29-11-28-16)10-18(13)30-21-26-19-15(5-7-25-20(19)24)27(21)8-6-12-3-1-2-4-14(12)23/h1-5,7,9-10H,6,8,11H2,(H2,24,25)
InChIKeyOAYUEXYMIJLMMM-UHFFFAOYSA-N
MW503.81 g/mol
LogP5.55
Rot. Bonds5

About 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine

2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 53373727) has the molecular formula C21H16BrClN4O2S and a molecular weight of 503.81 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID53373727
Molecular FormulaC21H16BrClN4O2S
Molecular Weight503.81 g/mol
Exact Mass501.99
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESNc1nccc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccccc1Cl
InChIInChI=1S/C21H16BrClN4O2S/c22-13-9-16-17(29-11-28-16)10-18(13)30-21-26-19-15(5-7-25-20(19)24)27(21)8-6-12-3-1-2-4-14(12)23/h1-5,7,9-10H,6,8,11H2,(H2,24,25)
InChIKeyOAYUEXYMIJLMMM-UHFFFAOYSA-N
XLogP5.55
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.81
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine (CID 53373727) is 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine is Nc1nccc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCc1ccccc1Cl.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is OAYUEXYMIJLMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O2S/c22-13-9-16-17(29-11-28-16)10-18(13)30-21-26-19-15(5-7-25-20(19)24)27(21)8-6-12-3-1-2-4-14(12)23/h1-5,7,9-10H,6,8,11H2,(H2,24,25).
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine?
2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 503.81 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2-chlorophenyl)ethyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 53373727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).