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

C25H35N5O2S — CID 25070207

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(3-methylbutan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25070207) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine
• PubChem CID: 25070207
• Molecular Formula: C25H35N5O2S
• Molecular Weight: 469.66 g/mol
• Exact Mass: 469.25
• IUPAC Name: 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(3-methylbutan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine
• SMILES: CC(C)C(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
• InChI: InChI=1S/C25H35N5O2S/c1-15(2)16(3)17-11-19-20(32-14-31-19)12-21(17)33-24-29-22-18(7-8-28-23(22)26)30(24)10-9-27-13-25(4,5)6/h7-8,11-12,15-16,27H,9-10,13-14H2,1-6H3,(H2,26,28)
• InChIKey: DVYHBJIJJNQWRU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.66
LogP ≤ 5	5.29
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-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 25070207) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-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-(3-methylbutan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine is CC(C)C(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2.

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

The InChIKey is DVYHBJIJJNQWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-15(2)16(3)17-11-19-20(32-14-31-19)12-21(17)33-24-29-22-18(7-8-28-23(22)26)30(24)10-9-27-13-25(4,5)6/h7-8,11-12,15-16,27H,9-10,13-14H2,1-6H3,(H2,26,28).

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(3-methylbutan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 469.66 g/mol, XLogP of 5.29, 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-(3-methylbutan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25070207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).