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

C24H33N5O2S — CID 25069888

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-methylpropyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25069888) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-methylpropyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-methylpropyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine
• PubChem CID: 25069888
• Molecular Formula: C24H33N5O2S
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.24
• IUPAC Name: 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-methylpropyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine
• SMILES: CC(C)Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
• InChI: InChI=1S/C24H33N5O2S/c1-15(2)10-16-11-18-19(31-14-30-18)12-20(16)32-23-28-21-17(6-7-27-22(21)25)29(23)9-8-26-13-24(3,4)5/h6-7,11-12,15,26H,8-10,13-14H2,1-5H3,(H2,25,27)
• InChIKey: PJLGPIQUCVHLLE-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-methylpropyl)-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-(2-methylpropyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 25069888) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine is CC(C)Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2.

What is the InChIKey of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-methylpropyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine?

The InChIKey is PJLGPIQUCVHLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-15(2)10-16-11-18-19(31-14-30-18)12-20(16)32-23-28-21-17(6-7-27-22(21)25)29(23)9-8-26-13-24(3,4)5/h6-7,11-12,15,26H,8-10,13-14H2,1-5H3,(H2,25,27).

What are the key properties of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-methylpropyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine?

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-methylpropyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 455.63 g/mol, XLogP of 4.73, 8 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-(2-methylpropyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25069888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).