3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde

C20H22BrN5O2S — CID 88901825

IUPAC3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde
SMILESCOc1ccc(Br)c(Sc2nc3c(N)nccc3n2CCC2CCN(C=O)C2)c1
InChIInChI=1S/C20H22BrN5O2S/c1-28-14-2-3-15(21)17(10-14)29-20-24-18-16(4-7-23-19(18)22)26(20)9-6-13-5-8-25(11-13)12-27/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H2,22,23)
InChIKeyMXUNAINLTAXKPR-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.80
Rot. Bonds7

About 3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde

3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde (PubChem CID 88901825) has the molecular formula C20H22BrN5O2S and a molecular weight of 476.40 g/mol. Its IUPAC name is 3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde
PubChem CID88901825
Molecular FormulaC20H22BrN5O2S
Molecular Weight476.40 g/mol
Exact Mass475.07
IUPAC Name3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde
SMILESCOc1ccc(Br)c(Sc2nc3c(N)nccc3n2CCC2CCN(C=O)C2)c1
InChIInChI=1S/C20H22BrN5O2S/c1-28-14-2-3-15(21)17(10-14)29-20-24-18-16(4-7-23-19(18)22)26(20)9-6-13-5-8-25(11-13)12-27/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H2,22,23)
InChIKeyMXUNAINLTAXKPR-UHFFFAOYSA-N
XLogP3.80
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde (CID 88901825) is 3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde is COc1ccc(Br)c(Sc2nc3c(N)nccc3n2CCC2CCN(C=O)C2)c1.
What is the InChIKey of 3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde?
The InChIKey is MXUNAINLTAXKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2S/c1-28-14-2-3-15(21)17(10-14)29-20-24-18-16(4-7-23-19(18)22)26(20)9-6-13-5-8-25(11-13)12-27/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H2,22,23).
What are the key properties of 3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde?
3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde has a molecular weight of 476.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-amino-2-(2-bromo-5-methoxyphenyl)sulfanylimidazo[4,5-c]pyridin-1-yl]ethyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 88901825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).