4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate

C19H19ClF4N6O2 — CID 170198231

IUPAC4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1ccc(C(F)(F)F)c(CNC(=O)OCCCCn2cnc3c(N)nc(F)nc32)c1Cl
InChIInChI=1S/C19H19ClF4N6O2/c1-10-4-5-12(19(22,23)24)11(13(10)20)8-26-18(31)32-7-3-2-6-30-9-27-14-15(25)28-17(21)29-16(14)30/h4-5,9H,2-3,6-8H2,1H3,(H,26,31)(H2,25,28,29)
InChIKeyZYFOCANRNKCKND-UHFFFAOYSA-N
MW474.85 g/mol
LogP4.23
Rot. Bonds7

About 4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate

4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 170198231) has the molecular formula C19H19ClF4N6O2 and a molecular weight of 474.85 g/mol. Its IUPAC name is 4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID170198231
Molecular FormulaC19H19ClF4N6O2
Molecular Weight474.85 g/mol
Exact Mass474.12
IUPAC Name4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCc1ccc(C(F)(F)F)c(CNC(=O)OCCCCn2cnc3c(N)nc(F)nc32)c1Cl
InChIInChI=1S/C19H19ClF4N6O2/c1-10-4-5-12(19(22,23)24)11(13(10)20)8-26-18(31)32-7-3-2-6-30-9-27-14-15(25)28-17(21)29-16(14)30/h4-5,9H,2-3,6-8H2,1H3,(H,26,31)(H2,25,28,29)
InChIKeyZYFOCANRNKCKND-UHFFFAOYSA-N
XLogP4.23
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.85
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138609682
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
CID 170198156
4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane
CID 145395687
4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138611751
4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate
CID 157171938
4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611466
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
CID 138611615
2-fluoro-9-[4-[1-[(3-phenylphenyl)methylamino]ethenoxy]butyl]purin-6-amine
CID 145395697
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
CID 138609662
4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611646
9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine
CID 170200261

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate (CID 170198231) is 4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate is Cc1ccc(C(F)(F)F)c(CNC(=O)OCCCCn2cnc3c(N)nc(F)nc32)c1Cl.
What is the InChIKey of 4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is ZYFOCANRNKCKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N6O2/c1-10-4-5-12(19(22,23)24)11(13(10)20)8-26-18(31)32-7-3-2-6-30-9-27-14-15(25)28-17(21)29-16(14)30/h4-5,9H,2-3,6-8H2,1H3,(H,26,31)(H2,25,28,29).
What are the key properties of 4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate?
4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 474.85 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 170198231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).