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

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

4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one (PubChem CID 152877878) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one.

Molecular Properties

Compound Name	4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one
PubChem CID	152877878
Molecular Formula	C24H31N5O3S
Molecular Weight	469.61 g/mol
Exact Mass	469.21
IUPAC Name	4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one
SMILES	CC(=O)CCc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2
InChI	InChI=1S/C24H31N5O3S/c1-15(30)5-6-16-11-18-19(32-14-31-18)12-20(16)33-23-28-21-17(7-8-27-22(21)25)29(23)10-9-26-13-24(2,3)4/h7-8,11-12,26H,5-6,9-10,13-14H2,1-4H3,(H2,25,27)
InChIKey	UAUBMTFDLPIDKW-UHFFFAOYSA-N
XLogP	4.05
TPSA	104.29 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one?

The IUPAC name of 4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one (CID 152877878) is 4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one.

What is the SMILES notation for 4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one?

The canonical SMILES for 4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one is CC(=O)CCc1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2.

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

The InChIKey is UAUBMTFDLPIDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-15(30)5-6-16-11-18-19(32-14-31-18)12-20(16)33-23-28-21-17(7-8-27-22(21)25)29(23)10-9-26-13-24(2,3)4/h7-8,11-12,26H,5-6,9-10,13-14H2,1-4H3,(H2,25,27).

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

4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one has a molecular weight of 469.61 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]butan-2-one is sourced from PubChem (CID 152877878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).