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

C24H32N6O2S — CID 59808754

IUPAC1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2N2CCCC2)OCO3)nc2c(N)nccc21
InChIInChI=1S/C24H32N6O2S/c1-24(2,3)14-26-8-11-30-16-6-7-27-22(25)21(16)28-23(30)33-20-13-19-18(31-15-32-19)12-17(20)29-9-4-5-10-29/h6-7,12-13,26H,4-5,8-11,14-15H2,1-3H3,(H2,25,27)
InChIKeyAKHGZXHXLLVDRI-UHFFFAOYSA-N
MW468.63 g/mol
LogP4.13
Rot. Bonds7

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

1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 59808754) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID59808754
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2N2CCCC2)OCO3)nc2c(N)nccc21
InChIInChI=1S/C24H32N6O2S/c1-24(2,3)14-26-8-11-30-16-6-7-27-22(25)21(16)28-23(30)33-20-13-19-18(31-15-32-19)12-17(20)29-9-4-5-10-29/h6-7,12-13,26H,4-5,8-11,14-15H2,1-3H3,(H2,25,27)
InChIKeyAKHGZXHXLLVDRI-UHFFFAOYSA-N
XLogP4.13
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-yl-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-pyrrolidin-1-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-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine (CID 59808754) is 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2N2CCCC2)OCO3)nc2c(N)nccc21.
What is the InChIKey of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is AKHGZXHXLLVDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-24(2,3)14-26-8-11-30-16-6-7-27-22(25)21(16)28-23(30)33-20-13-19-18(31-15-32-19)12-17(20)29-9-4-5-10-29/h6-7,12-13,26H,4-5,8-11,14-15H2,1-3H3,(H2,25,27).
What are the key properties of 1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine?
1-[2-(2,2-dimethylpropylamino)ethyl]-2-[(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 468.63 g/mol, XLogP of 4.13, 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-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 59808754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).