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

C29H33N5O2S — CID 25070209

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-phenylprop-2-enyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25070209) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-phenylprop-2-enyl)-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-phenylprop-2-enyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine
• PubChem CID: 25070209
• Molecular Formula: C29H33N5O2S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.24
• IUPAC Name: 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-phenylprop-2-enyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine
• SMILES: C=C(Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2)c1ccccc1
• InChI: InChI=1S/C29H33N5O2S/c1-19(20-8-6-5-7-9-20)14-21-15-23-24(36-18-35-23)16-25(21)37-28-33-26-22(10-11-32-27(26)30)34(28)13-12-31-17-29(2,3)4/h5-11,15-16,31H,1,12-14,17-18H2,2-4H3,(H2,30,32)
• InChIKey: JOTRLPRXYBUMJE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	5.78
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-phenylprop-2-enyl)-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-phenylprop-2-enyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 25070209) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-phenylprop-2-enyl)-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-phenylprop-2-enyl)-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-phenylprop-2-enyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine is C=C(Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2)c1ccccc1.

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

The InChIKey is JOTRLPRXYBUMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-19(20-8-6-5-7-9-20)14-21-15-23-24(36-18-35-23)16-25(21)37-28-33-26-22(10-11-32-27(26)30)34(28)13-12-31-17-29(2,3)4/h5-11,15-16,31H,1,12-14,17-18H2,2-4H3,(H2,30,32).

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[[6-(2-phenylprop-2-enyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 515.68 g/mol, XLogP of 5.78, 9 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-phenylprop-2-enyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25070209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).