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

C24H33N5O2S — CID 25069568

IUPAC2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2C(C)(C)C)OCO3)nc2c(N)nccc21
InChIInChI=1S/C24H33N5O2S/c1-23(2,3)13-26-9-10-29-16-7-8-27-21(25)20(16)28-22(29)32-19-12-18-17(30-14-31-18)11-15(19)24(4,5)6/h7-8,11-12,26H,9-10,13-14H2,1-6H3,(H2,25,27)
InChIKeyVNQWIGDBWOKSFE-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.83
Rot. Bonds6

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

2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 25069568) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID25069568
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Name2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2C(C)(C)C)OCO3)nc2c(N)nccc21
InChIInChI=1S/C24H33N5O2S/c1-23(2,3)13-26-9-10-29-16-7-8-27-21(25)20(16)28-22(29)32-19-12-18-17(30-14-31-18)11-15(19)24(4,5)6/h7-8,11-12,26H,9-10,13-14H2,1-6H3,(H2,25,27)
InChIKeyVNQWIGDBWOKSFE-UHFFFAOYSA-N
XLogP4.83
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine (CID 25069568) is 2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine is CC(C)(C)CNCCn1c(Sc2cc3c(cc2C(C)(C)C)OCO3)nc2c(N)nccc21.
What is the InChIKey of 2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is VNQWIGDBWOKSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-23(2,3)13-26-9-10-29-16-7-8-27-21(25)20(16)28-22(29)32-19-12-18-17(30-14-31-18)11-15(19)24(4,5)6/h7-8,11-12,26H,9-10,13-14H2,1-6H3,(H2,25,27).
What are the key properties of 2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine?
2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 455.63 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-1,3-benzodioxol-5-yl)sulfanyl]-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 25069568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).