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

C22H27N5O2S — CID 25069566

IUPAC1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESC=Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C22H27N5O2S/c1-5-14-10-16-17(29-13-28-16)11-18(14)30-21-26-19-15(6-7-25-20(19)23)27(21)9-8-24-12-22(2,3)4/h5-7,10-11,24H,1,8-9,12-13H2,2-4H3,(H2,23,25)
InChIKeyHORYDGIDRLKACO-UHFFFAOYSA-N
MW425.56 g/mol
LogP4.17
Rot. Bonds7

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25069566) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID25069566
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESC=Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C22H27N5O2S/c1-5-14-10-16-17(29-13-28-16)11-18(14)30-21-26-19-15(6-7-25-20(19)23)27(21)9-8-24-12-22(2,3)4/h5-7,10-11,24H,1,8-9,12-13H2,2-4H3,(H2,23,25)
InChIKeyHORYDGIDRLKACO-UHFFFAOYSA-N
XLogP4.17
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 25069566) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is C=Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2.
What is the InChIKey of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is HORYDGIDRLKACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-5-14-10-16-17(29-13-28-16)11-18(14)30-21-26-19-15(6-7-25-20(19)23)27(21)9-8-24-12-22(2,3)4/h5-7,10-11,24H,1,8-9,12-13H2,2-4H3,(H2,23,25).
What are the key properties of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 425.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-ethenyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25069566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).