2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine

C28H35N5S — CID 171466013

IUPAC2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
SMILESCC(C)(C)CCSc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C28H35N5S/c1-28(2,3)14-17-34-27-31-24-25(22-8-4-5-9-23(22)30-26(24)29)33(27)19-21-12-10-20(11-13-21)18-32-15-6-7-16-32/h4-5,8-13H,6-7,14-19H2,1-3H3,(H2,29,30)
InChIKeyFKIJIGMBZPAPMH-UHFFFAOYSA-N
MW473.69 g/mol
LogP6.34
Rot. Bonds7

About 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine

2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 171466013) has the molecular formula C28H35N5S and a molecular weight of 473.69 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
PubChem CID171466013
Molecular FormulaC28H35N5S
Molecular Weight473.69 g/mol
Exact Mass473.26
IUPAC Name2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
SMILESCC(C)(C)CCSc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C28H35N5S/c1-28(2,3)14-17-34-27-31-24-25(22-8-4-5-9-23(22)30-26(24)29)33(27)19-21-12-10-20(11-13-21)18-32-15-6-7-16-32/h4-5,8-13H,6-7,14-19H2,1-3H3,(H2,29,30)
InChIKeyFKIJIGMBZPAPMH-UHFFFAOYSA-N
XLogP6.34
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine with MolForge

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Related Compounds

2-ethylsulfanyl-1-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 171466053
1-(4-amino-2-pyrrolidin-1-ylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
CID 58421827
6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 175277962
1-(2-methylpropyl)-2-(piperazin-1-ylmethyl)imidazo[4,5-c]quinolin-4-amine
CID 69318179
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
ethyl 4-chloro-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-2-carboxylate
CID 164596724
2-butyl-1-[[3-[(tert-butylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine;2-butyl-1-[[4-(3,3-dimethylbutyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 162258982
1-(2-methylpropyl)-2-(morpholin-4-ylmethyl)imidazo[4,5-c]quinolin-4-amine
CID 10290980
1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol
CID 171466060
tert-butyl N-[[4-[[4-amino-2-(hydroxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]carbamate
CID 164926492
2-butyl-1-[[4-[[tert-butyl(cyclobutylmethyl)amino]methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 138645378
1-[[4-[(dimethylamino)methyl]-2-methoxyphenyl]methyl]-2-methylsulfanylimidazo[4,5-c]quinolin-4-amine
CID 167226341

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine (CID 171466013) is 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine is CC(C)(C)CCSc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?
The InChIKey is FKIJIGMBZPAPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5S/c1-28(2,3)14-17-34-27-31-24-25(22-8-4-5-9-23(22)30-26(24)29)33(27)19-21-12-10-20(11-13-21)18-32-15-6-7-16-32/h4-5,8-13H,6-7,14-19H2,1-3H3,(H2,29,30).
What are the key properties of 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?
2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 473.69 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 171466013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).