2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine

C20H26BrN5OS — CID 25072748

IUPAC2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESCOc1ccc(Br)c(Sc2nc3c(N)nccc3n2CCNCC(C)(C)C)c1
InChIInChI=1S/C20H26BrN5OS/c1-20(2,3)12-23-9-10-26-15-7-8-24-18(22)17(15)25-19(26)28-16-11-13(27-4)5-6-14(16)21/h5-8,11,23H,9-10,12H2,1-4H3,(H2,22,24)
InChIKeyPDQKUVATWDSROA-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.57
Rot. Bonds7

About 2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine

2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25072748) has the molecular formula C20H26BrN5OS and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID25072748
Molecular FormulaC20H26BrN5OS
Molecular Weight464.43 g/mol
Exact Mass463.10
IUPAC Name2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESCOc1ccc(Br)c(Sc2nc3c(N)nccc3n2CCNCC(C)(C)C)c1
InChIInChI=1S/C20H26BrN5OS/c1-20(2,3)12-23-9-10-26-15-7-8-24-18(22)17(15)25-19(26)28-16-11-13(27-4)5-6-14(16)21/h5-8,11,23H,9-10,12H2,1-4H3,(H2,22,24)
InChIKeyPDQKUVATWDSROA-UHFFFAOYSA-N
XLogP4.57
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine (CID 25072748) is 2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine is COc1ccc(Br)c(Sc2nc3c(N)nccc3n2CCNCC(C)(C)C)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is PDQKUVATWDSROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5OS/c1-20(2,3)12-23-9-10-26-15-7-8-24-18(22)17(15)25-19(26)28-16-11-13(27-4)5-6-14(16)21/h5-8,11,23H,9-10,12H2,1-4H3,(H2,22,24).
What are the key properties of 2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 464.43 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)sulfanyl-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25072748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).