1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone

C22H27N5O3S — CID 25074286

IUPAC1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone
SMILESCC(=O)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C22H27N5O3S/c1-13(28)14-9-16-17(30-12-29-16)10-18(14)31-21-26-19-15(5-6-25-20(19)23)27(21)8-7-24-11-22(2,3)4/h5-6,9-10,24H,7-8,11-12H2,1-4H3,(H2,23,25)
InChIKeyUIGPWCAJZXQCIK-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.73
Rot. Bonds7

About 1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone

1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone (PubChem CID 25074286) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone
PubChem CID25074286
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone
SMILESCC(=O)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C22H27N5O3S/c1-13(28)14-9-16-17(30-12-29-16)10-18(14)31-21-26-19-15(5-6-25-20(19)23)27(21)8-7-24-11-22(2,3)4/h5-6,9-10,24H,7-8,11-12H2,1-4H3,(H2,23,25)
InChIKeyUIGPWCAJZXQCIK-UHFFFAOYSA-N
XLogP3.73
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone?
The IUPAC name of 1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone (CID 25074286) is 1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone.
What is the SMILES notation for 1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone?
The canonical SMILES for 1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone is CC(=O)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2.
What is the InChIKey of 1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone?
The InChIKey is UIGPWCAJZXQCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-13(28)14-9-16-17(30-12-29-16)10-18(14)31-21-26-19-15(5-6-25-20(19)23)27(21)8-7-24-11-22(2,3)4/h5-6,9-10,24H,7-8,11-12H2,1-4H3,(H2,23,25).
What are the key properties of 1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone?
1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone has a molecular weight of 441.56 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]ethanone is sourced from PubChem (CID 25074286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).