2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine

C19H19IN4O2S — CID 25071179

IUPAC2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
SMILESC#CCCCn1c(Sc2cc(OC)c(OC)cc2I)nc2c(N)nccc21
InChIInChI=1S/C19H19IN4O2S/c1-4-5-6-9-24-13-7-8-22-18(21)17(13)23-19(24)27-16-11-15(26-3)14(25-2)10-12(16)20/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,21,22)
InChIKeyBNKIQGGWXUYGKY-UHFFFAOYSA-N
MW494.36 g/mol
LogP4.20
Rot. Bonds7

About 2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine

2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine (PubChem CID 25071179) has the molecular formula C19H19IN4O2S and a molecular weight of 494.36 g/mol. Its IUPAC name is 2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
PubChem CID25071179
Molecular FormulaC19H19IN4O2S
Molecular Weight494.36 g/mol
Exact Mass494.03
IUPAC Name2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine
SMILESC#CCCCn1c(Sc2cc(OC)c(OC)cc2I)nc2c(N)nccc21
InChIInChI=1S/C19H19IN4O2S/c1-4-5-6-9-24-13-7-8-22-18(21)17(13)23-19(24)27-16-11-15(26-3)14(25-2)10-12(16)20/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,21,22)
InChIKeyBNKIQGGWXUYGKY-UHFFFAOYSA-N
XLogP4.20
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine (CID 25071179) is 2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine is C#CCCCn1c(Sc2cc(OC)c(OC)cc2I)nc2c(N)nccc21.
What is the InChIKey of 2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
The InChIKey is BNKIQGGWXUYGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN4O2S/c1-4-5-6-9-24-13-7-8-22-18(21)17(13)23-19(24)27-16-11-15(26-3)14(25-2)10-12(16)20/h1,7-8,10-11H,5-6,9H2,2-3H3,(H2,21,22).
What are the key properties of 2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine?
2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine has a molecular weight of 494.36 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-4,5-dimethoxyphenyl)sulfanyl-1-pent-4-ynylimidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25071179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).