4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

C19H25N7O3 — CID 25023729

IUPAC4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
SMILESCCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCN)c21
InChIInChI=1S/C19H25N7O3/c1-4-26-16-13(28-10-6-5-9-20)11-22-12(7-8-19(2,3)27)14(16)23-18(26)15-17(21)25-29-24-15/h11,27H,4-6,9-10,20H2,1-3H3,(H2,21,25)
InChIKeyKWQTWTSUJDYVIO-UHFFFAOYSA-N
MW399.46 g/mol
LogP1.32
Rot. Bonds7

About 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (PubChem CID 25023729) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
PubChem CID25023729
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC Name4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
SMILESCCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCN)c21
InChIInChI=1S/C19H25N7O3/c1-4-26-16-13(28-10-6-5-9-20)11-22-12(7-8-19(2,3)27)14(16)23-18(26)15-17(21)25-29-24-15/h11,27H,4-6,9-10,20H2,1-3H3,(H2,21,25)
InChIKeyKWQTWTSUJDYVIO-UHFFFAOYSA-N
XLogP1.32
TPSA151.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (CID 25023729) is 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCN)c21.
What is the InChIKey of 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is KWQTWTSUJDYVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-4-26-16-13(28-10-6-5-9-20)11-22-12(7-8-19(2,3)27)14(16)23-18(26)15-17(21)25-29-24-15/h11,27H,4-6,9-10,20H2,1-3H3,(H2,21,25).
What are the key properties of 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?
4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 399.46 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 25023729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).