4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate

C29H36ClN7O4S — CID 138586668

IUPAC4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCC(C)CCc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1
InChIInChI=1S/C29H36ClN7O4S/c1-20(2)5-14-25-35-27(31)26-28(36-25)37(19-33-26)15-3-4-16-41-29(38)32-17-21-8-12-24(13-9-21)42(39,40)34-18-22-6-10-23(30)11-7-22/h6-13,19-20,34H,3-5,14-18H2,1-2H3,(H,32,38)(H2,31,35,36)
InChIKeyVFOYOTRCXGPBTK-UHFFFAOYSA-N
MW614.17 g/mol
LogP4.84
Rot. Bonds14

About 4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate

4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (PubChem CID 138586668) has the molecular formula C29H36ClN7O4S and a molecular weight of 614.17 g/mol. Its IUPAC name is 4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
PubChem CID138586668
Molecular FormulaC29H36ClN7O4S
Molecular Weight614.17 g/mol
Exact Mass613.22
IUPAC Name4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCC(C)CCc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1
InChIInChI=1S/C29H36ClN7O4S/c1-20(2)5-14-25-35-27(31)26-28(36-25)37(19-33-26)15-3-4-16-41-29(38)32-17-21-8-12-24(13-9-21)42(39,40)34-18-22-6-10-23(30)11-7-22/h6-13,19-20,34H,3-5,14-18H2,1-2H3,(H,32,38)(H2,31,35,36)
InChIKeyVFOYOTRCXGPBTK-UHFFFAOYSA-N
XLogP4.84
TPSA154.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.17
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The IUPAC name of 4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (CID 138586668) is 4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is CC(C)CCc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1.
What is the InChIKey of 4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The InChIKey is VFOYOTRCXGPBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O4S/c1-20(2)5-14-25-35-27(31)26-28(36-25)37(19-33-26)15-3-4-16-41-29(38)32-17-21-8-12-24(13-9-21)42(39,40)34-18-22-6-10-23(30)11-7-22/h6-13,19-20,34H,3-5,14-18H2,1-2H3,(H,32,38)(H2,31,35,36).
What are the key properties of 4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate has a molecular weight of 614.17 g/mol, XLogP of 4.84, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138586668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).