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

C22H26N6O2S — CID 25069884

IUPAC2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2CC#N)OCO3)nc2c(N)nccc21
InChIInChI=1S/C22H26N6O2S/c1-22(2,3)12-25-8-9-28-15-5-7-26-20(24)19(15)27-21(28)31-18-11-17-16(29-13-30-17)10-14(18)4-6-23/h5,7,10-11,25H,4,8-9,12-13H2,1-3H3,(H2,24,26)
InChIKeyGFGSBKUBXWTZMQ-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.60
Rot. Bonds7

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

2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile (PubChem CID 25069884) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile
PubChem CID25069884
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile
SMILESCC(C)(C)CNCCn1c(Sc2cc3c(cc2CC#N)OCO3)nc2c(N)nccc21
InChIInChI=1S/C22H26N6O2S/c1-22(2,3)12-25-8-9-28-15-5-7-26-20(24)19(15)27-21(28)31-18-11-17-16(29-13-30-17)10-14(18)4-6-23/h5,7,10-11,25H,4,8-9,12-13H2,1-3H3,(H2,24,26)
InChIKeyGFGSBKUBXWTZMQ-UHFFFAOYSA-N
XLogP3.60
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile?
The IUPAC name of 2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile (CID 25069884) is 2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile.
What is the SMILES notation for 2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile?
The canonical SMILES for 2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile is CC(C)(C)CNCCn1c(Sc2cc3c(cc2CC#N)OCO3)nc2c(N)nccc21.
What is the InChIKey of 2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile?
The InChIKey is GFGSBKUBXWTZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-22(2,3)12-25-8-9-28-15-5-7-26-20(24)19(15)27-21(28)31-18-11-17-16(29-13-30-17)10-14(18)4-6-23/h5,7,10-11,25H,4,8-9,12-13H2,1-3H3,(H2,24,26).
What are the key properties of 2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile?
2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile has a molecular weight of 438.56 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-amino-1-[2-(2,2-dimethylpropylamino)ethyl]imidazo[4,5-c]pyridin-2-yl]sulfanyl-1,3-benzodioxol-5-yl]acetonitrile is sourced from PubChem (CID 25069884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).