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

C21H24N6O2S — CID 25069571

IUPAC6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2C#N)OCO3)nc2c(N)nccc21
InChIInChI=1S/C21H24N6O2S/c1-21(2,3)11-24-6-7-27-14-4-5-25-19(23)18(14)26-20(27)30-17-9-16-15(28-12-29-16)8-13(17)10-22/h4-5,8-9,24H,6-7,11-12H2,1-3H3,(H2,23,25)
InChIKeyUXKCYLHMGGRPSN-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.40
Rot. Bonds6

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

6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile (PubChem CID 25069571) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
PubChem CID25069571
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2C#N)OCO3)nc2c(N)nccc21
InChIInChI=1S/C21H24N6O2S/c1-21(2,3)11-24-6-7-27-14-4-5-25-19(23)18(14)26-20(27)30-17-9-16-15(28-12-29-16)8-13(17)10-22/h4-5,8-9,24H,6-7,11-12H2,1-3H3,(H2,23,25)
InChIKeyUXKCYLHMGGRPSN-UHFFFAOYSA-N
XLogP3.40
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.40
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 6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile (CID 25069571) is 6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile is CC(C)(C)CNCCn1c(Sc2cc3c(cc2C#N)OCO3)nc2c(N)nccc21.
What is the InChIKey of 6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
The InChIKey is UXKCYLHMGGRPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-21(2,3)11-24-6-7-27-14-4-5-25-19(23)18(14)26-20(27)30-17-9-16-15(28-12-29-16)8-13(17)10-22/h4-5,8-9,24H,6-7,11-12H2,1-3H3,(H2,23,25).
What are the key properties of 6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile?
6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile has a molecular weight of 424.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 25069571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).