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

C24H31N5O2S — CID 25069889

IUPAC2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESC=CC(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C24H31N5O2S/c1-6-15(2)16-11-18-19(31-14-30-18)12-20(16)32-23-28-21-17(7-8-27-22(21)25)29(23)10-9-26-13-24(3,4)5/h6-8,11-12,15,26H,1,9-10,13-14H2,2-5H3,(H2,25,27)
InChIKeyXKDMPQBROWHELZ-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.82
Rot. Bonds8

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

2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25069889) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID25069889
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Name2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESC=CC(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C24H31N5O2S/c1-6-15(2)16-11-18-19(31-14-30-18)12-20(16)32-23-28-21-17(7-8-27-22(21)25)29(23)10-9-26-13-24(3,4)5/h6-8,11-12,15,26H,1,9-10,13-14H2,2-5H3,(H2,25,27)
InChIKeyXKDMPQBROWHELZ-UHFFFAOYSA-N
XLogP4.82
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine (CID 25069889) is 2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine is C=CC(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2.
What is the InChIKey of 2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is XKDMPQBROWHELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-6-15(2)16-11-18-19(31-14-30-18)12-20(16)32-23-28-21-17(7-8-27-22(21)25)29(23)10-9-26-13-24(3,4)5/h6-8,11-12,15,26H,1,9-10,13-14H2,2-5H3,(H2,25,27).
What are the key properties of 2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 453.61 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-but-3-en-2-yl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25069889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).