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

C25H28ClN7O5S — CID 138586663

IUPAC4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1
InChIInChI=1S/C25H28ClN7O5S/c1-37-24-31-22(27)21-23(32-24)33(16-29-21)12-2-3-13-38-25(34)28-14-17-6-10-20(11-7-17)39(35,36)30-15-18-4-8-19(26)9-5-18/h4-11,16,30H,2-3,12-15H2,1H3,(H,28,34)(H2,27,31,32)
InChIKeyNXWIZITUQWKWLJ-UHFFFAOYSA-N
MW574.06 g/mol
LogP3.26
Rot. Bonds12

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

4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (PubChem CID 138586663) has the molecular formula C25H28ClN7O5S and a molecular weight of 574.06 g/mol. Its IUPAC name is 4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
PubChem CID138586663
Molecular FormulaC25H28ClN7O5S
Molecular Weight574.06 g/mol
Exact Mass573.16
IUPAC Name4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1
InChIInChI=1S/C25H28ClN7O5S/c1-37-24-31-22(27)21-23(32-24)33(16-29-21)12-2-3-13-38-25(34)28-14-17-6-10-20(11-7-17)39(35,36)30-15-18-4-8-19(26)9-5-18/h4-11,16,30H,2-3,12-15H2,1H3,(H,28,34)(H2,27,31,32)
InChIKeyNXWIZITUQWKWLJ-UHFFFAOYSA-N
XLogP3.26
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.06
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (CID 138586663) is 4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is COc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1.
What is the InChIKey of 4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The InChIKey is NXWIZITUQWKWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O5S/c1-37-24-31-22(27)21-23(32-24)33(16-29-21)12-2-3-13-38-25(34)28-14-17-6-10-20(11-7-17)39(35,36)30-15-18-4-8-19(26)9-5-18/h4-11,16,30H,2-3,12-15H2,1H3,(H,28,34)(H2,27,31,32).
What are the key properties of 4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate has a molecular weight of 574.06 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138586663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).