4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate

C18H16Cl3F3N6O2 — CID 138609682

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1c(Cl)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H16Cl3F3N6O2/c19-11-4-3-10(18(22,23)24)12(20)9(11)7-26-17(31)32-6-2-1-5-30-8-27-13-14(25)28-16(21)29-15(13)30/h3-4,8H,1-2,5-7H2,(H,26,31)(H2,25,28,29)
InChIKeySAWCHZKHEBILLX-UHFFFAOYSA-N
MW511.72 g/mol
LogP5.09
Rot. Bonds7

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 138609682) has the molecular formula C18H16Cl3F3N6O2 and a molecular weight of 511.72 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID138609682
Molecular FormulaC18H16Cl3F3N6O2
Molecular Weight511.72 g/mol
Exact Mass510.04
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1c(Cl)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H16Cl3F3N6O2/c19-11-4-3-10(18(22,23)24)12(20)9(11)7-26-17(31)32-6-2-1-5-30-8-27-13-14(25)28-16(21)29-15(13)30/h3-4,8H,1-2,5-7H2,(H,26,31)(H2,25,28,29)
InChIKeySAWCHZKHEBILLX-UHFFFAOYSA-N
XLogP5.09
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.72
LogP ≤ 55.09
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-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate
CID 170198231
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-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
CID 138609662
4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate
CID 157171938
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
CID 138611615
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-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate
CID 170202970
9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine
CID 170200261
4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611466
4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
CID 158847938
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate (CID 138609682) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate is Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1c(Cl)ccc(C(F)(F)F)c1Cl.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is SAWCHZKHEBILLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3F3N6O2/c19-11-4-3-10(18(22,23)24)12(20)9(11)7-26-17(31)32-6-2-1-5-30-8-27-13-14(25)28-16(21)29-15(13)30/h3-4,8H,1-2,5-7H2,(H,26,31)(H2,25,28,29).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate?
4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 511.72 g/mol, XLogP of 5.09, 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-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 138609682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).