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

C21H27N5O2S2 — CID 25069569

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methylsulfanyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25069569) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methylsulfanyl-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-methylsulfanyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
• PubChem CID: 25069569
• Molecular Formula: C21H27N5O2S2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methylsulfanyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
• SMILES: CSc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
• InChI: InChI=1S/C21H27N5O2S2/c1-21(2,3)11-23-7-8-26-13-5-6-24-19(22)18(13)25-20(26)30-17-10-15-14(27-12-28-15)9-16(17)29-4/h5-6,9-10,23H,7-8,11-12H2,1-4H3,(H2,22,24)
• InChIKey: IRQUVUHFJYJYKS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methylsulfanyl-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-methylsulfanyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 25069569) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is CSc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2.

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

The InChIKey is IRQUVUHFJYJYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-21(2,3)11-23-7-8-26-13-5-6-24-19(22)18(13)25-20(26)30-17-10-15-14(27-12-28-15)9-16(17)29-4/h5-6,9-10,23H,7-8,11-12H2,1-4H3,(H2,22,24).

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methylsulfanyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 445.61 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methylsulfanyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25069569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).