4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate

C20H22ClN7O4S — CID 138611615

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
SMILESCS(=O)(=O)n1ccc2cc(CNC(=O)OCCCCn3cnc4c(N)nc(Cl)nc43)ccc21
InChIInChI=1S/C20H22ClN7O4S/c1-33(30,31)28-8-6-14-10-13(4-5-15(14)28)11-23-20(29)32-9-3-2-7-27-12-24-16-17(22)25-19(21)26-18(16)27/h4-6,8,10,12H,2-3,7,9,11H2,1H3,(H,23,29)(H2,22,25,26)
InChIKeySBQQEHDHIKDBNL-UHFFFAOYSA-N
MW491.96 g/mol
LogP2.53
Rot. Bonds8

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate (PubChem CID 138611615) has the molecular formula C20H22ClN7O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
PubChem CID138611615
Molecular FormulaC20H22ClN7O4S
Molecular Weight491.96 g/mol
Exact Mass491.11
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
SMILESCS(=O)(=O)n1ccc2cc(CNC(=O)OCCCCn3cnc4c(N)nc(Cl)nc43)ccc21
InChIInChI=1S/C20H22ClN7O4S/c1-33(30,31)28-8-6-14-10-13(4-5-15(14)28)11-23-20(29)32-9-3-2-7-27-12-24-16-17(22)25-19(21)26-18(16)27/h4-6,8,10,12H,2-3,7,9,11H2,1H3,(H,23,29)(H2,22,25,26)
InChIKeySBQQEHDHIKDBNL-UHFFFAOYSA-N
XLogP2.53
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate
CID 170202970
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-(3H-inden-5-ylmethyl)carbamate
CID 157171938
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-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane
CID 145395687
4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138609682
4-[6-amino-2-(azetidin-1-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate;4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[(3-propan-2-ylbenzimidazol-5-yl)methyl]carbamate
CID 163969684
4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611466
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861
4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611646
4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
CID 158847938
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-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate (CID 138611615) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate is CS(=O)(=O)n1ccc2cc(CNC(=O)OCCCCn3cnc4c(N)nc(Cl)nc43)ccc21.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate?
The InChIKey is SBQQEHDHIKDBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O4S/c1-33(30,31)28-8-6-14-10-13(4-5-15(14)28)11-23-20(29)32-9-3-2-7-27-12-24-16-17(22)25-19(21)26-18(16)27/h4-6,8,10,12H,2-3,7,9,11H2,1H3,(H,23,29)(H2,22,25,26).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate?
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate has a molecular weight of 491.96 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate is sourced from PubChem (CID 138611615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).