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

C21H27N5O2S — CID 59808752

IUPAC1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESCc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C21H27N5O2S/c1-13-9-15-16(28-12-27-15)10-17(13)29-20-25-18-14(5-6-24-19(18)22)26(20)8-7-23-11-21(2,3)4/h5-6,9-10,23H,7-8,11-12H2,1-4H3,(H2,22,24)
InChIKeyZBRSYUOZAPUYKD-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.84
Rot. Bonds6

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 59808752) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID59808752
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESCc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChIInChI=1S/C21H27N5O2S/c1-13-9-15-16(28-12-27-15)10-17(13)29-20-25-18-14(5-6-24-19(18)22)26(20)8-7-23-11-21(2,3)4/h5-6,9-10,23H,7-8,11-12H2,1-4H3,(H2,22,24)
InChIKeyZBRSYUOZAPUYKD-UHFFFAOYSA-N
XLogP3.84
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methyl-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-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 59808752) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methyl-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-methyl-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-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2.
What is the InChIKey of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is ZBRSYUOZAPUYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13-9-15-16(28-12-27-15)10-17(13)29-20-25-18-14(5-6-24-19(18)22)26(20)8-7-23-11-21(2,3)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-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 413.55 g/mol, XLogP of 3.84, 6 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-methyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 59808752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).