[4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid

C21H30F2N5O4P — CID 121440377

IUPAC[4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid
SMILESCC(C)(O)Cn1c(NCCOCCCC(F)(F)P(C)(=O)O)nc2c(N)nc3ccccc3c21
InChIInChI=1S/C21H30F2N5O4P/c1-20(2,29)13-28-17-14-7-4-5-8-15(14)26-18(24)16(17)27-19(28)25-10-12-32-11-6-9-21(22,23)33(3,30)31/h4-5,7-8,29H,6,9-13H2,1-3H3,(H2,24,26)(H,25,27)(H,30,31)
InChIKeyATIAWHDKXVDDIS-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.64
Rot. Bonds11

About [4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid

[4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid (PubChem CID 121440377) has the molecular formula C21H30F2N5O4P and a molecular weight of 485.47 g/mol. Its IUPAC name is [4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid.

Molecular Properties

Compound Name[4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid
PubChem CID121440377
Molecular FormulaC21H30F2N5O4P
Molecular Weight485.47 g/mol
Exact Mass485.20
IUPAC Name[4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid
SMILESCC(C)(O)Cn1c(NCCOCCCC(F)(F)P(C)(=O)O)nc2c(N)nc3ccccc3c21
InChIInChI=1S/C21H30F2N5O4P/c1-20(2,29)13-28-17-14-7-4-5-8-15(14)26-18(24)16(17)27-19(28)25-10-12-32-11-6-9-21(22,23)33(3,30)31/h4-5,7-8,29H,6,9-13H2,1-3H3,(H2,24,26)(H,25,27)(H,30,31)
InChIKeyATIAWHDKXVDDIS-UHFFFAOYSA-N
XLogP3.64
TPSA135.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-amino-2-(trifluoromethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 149195534
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol chloride
CID 76902470
1-[4-amino-2-[methyl(propyl)amino]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[4-amino-2-(propylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;4-N,4-N-dibenzyl-1-(2-methoxy-2-methylpropyl)-2-N-propylimidazo[4,5-c]quinoline-2,4-diamine
CID 87406415
1-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]-3-methylurea
CID 11164204
2-N-butyl-1-propylimidazo[4,5-c]quinoline-2,4-diamine;ethane
CID 143201895
1-(4-amino-2-pyrrolidin-1-ylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
CID 58421827
N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]formamide
CID 167498100
methyl 4-amino-1-(2-hydroxy-2-methylpropyl)-2-phenylimidazo[4,5-c]quinoline-7-carboxylate
CID 123844708
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]naphthalene-1-carboxamide
CID 20608821
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide
CID 20608822
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide;ethane
CID 142145306
2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-2-methylpropanamide
CID 138719993

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid?
The IUPAC name of [4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid (CID 121440377) is [4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid.
What is the SMILES notation for [4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid?
The canonical SMILES for [4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid is CC(C)(O)Cn1c(NCCOCCCC(F)(F)P(C)(=O)O)nc2c(N)nc3ccccc3c21.
What is the InChIKey of [4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid?
The InChIKey is ATIAWHDKXVDDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N5O4P/c1-20(2,29)13-28-17-14-7-4-5-8-15(14)26-18(24)16(17)27-19(28)25-10-12-32-11-6-9-21(22,23)33(3,30)31/h4-5,7-8,29H,6,9-13H2,1-3H3,(H2,24,26)(H,25,27)(H,30,31).
What are the key properties of [4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid?
[4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid has a molecular weight of 485.47 g/mol, XLogP of 3.64, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]amino]ethoxy]-1,1-difluorobutyl]-methylphosphinic acid is sourced from PubChem (CID 121440377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).