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

C20H24BrN5O2S — CID 25072742

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESCCC(CC)NCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)nccc21
InChIInChI=1S/C20H24BrN5O2S/c1-3-12(4-2)23-7-8-26-14-5-6-24-19(22)18(14)25-20(26)29-17-10-16-15(9-13(17)21)27-11-28-16/h5-6,9-10,12,23H,3-4,7-8,11H2,1-2H3,(H2,22,24)
InChIKeyXYFDHKWMUQMLKM-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.43
Rot. Bonds8

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

2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25072742) has the molecular formula C20H24BrN5O2S and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID25072742
Molecular FormulaC20H24BrN5O2S
Molecular Weight478.42 g/mol
Exact Mass477.08
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESCCC(CC)NCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)nccc21
InChIInChI=1S/C20H24BrN5O2S/c1-3-12(4-2)23-7-8-26-14-5-6-24-19(22)18(14)25-20(26)29-17-10-16-15(9-13(17)21)27-11-28-16/h5-6,9-10,12,23H,3-4,7-8,11H2,1-2H3,(H2,22,24)
InChIKeyXYFDHKWMUQMLKM-UHFFFAOYSA-N
XLogP4.43
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine (CID 25072742) is 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)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-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine is CCC(CC)NCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)nccc21.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is XYFDHKWMUQMLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2S/c1-3-12(4-2)23-7-8-26-14-5-6-24-19(22)18(14)25-20(26)29-17-10-16-15(9-13(17)21)27-11-28-16/h5-6,9-10,12,23H,3-4,7-8,11H2,1-2H3,(H2,22,24).
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 478.42 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(pentan-3-ylamino)ethyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25072742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).