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

C26H30ClN7O5S — CID 138586670

IUPAC4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1
InChIInChI=1S/C26H30ClN7O5S/c1-2-38-25-32-23(28)22-24(33-25)34(17-30-22)13-3-4-14-39-26(35)29-15-18-7-11-21(12-8-18)40(36,37)31-16-19-5-9-20(27)10-6-19/h5-12,17,31H,2-4,13-16H2,1H3,(H,29,35)(H2,28,32,33)
InChIKeyATLJEGHUNAWGIK-UHFFFAOYSA-N
MW588.09 g/mol
LogP3.65
Rot. Bonds13

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

4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (PubChem CID 138586670) has the molecular formula C26H30ClN7O5S and a molecular weight of 588.09 g/mol. Its IUPAC name is 4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
PubChem CID138586670
Molecular FormulaC26H30ClN7O5S
Molecular Weight588.09 g/mol
Exact Mass587.17
IUPAC Name4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1
InChIInChI=1S/C26H30ClN7O5S/c1-2-38-25-32-23(28)22-24(33-25)34(17-30-22)13-3-4-14-39-26(35)29-15-18-7-11-21(12-8-18)40(36,37)31-16-19-5-9-20(27)10-6-19/h5-12,17,31H,2-4,13-16H2,1H3,(H,29,35)(H2,28,32,33)
InChIKeyATLJEGHUNAWGIK-UHFFFAOYSA-N
XLogP3.65
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.09
LogP ≤ 53.65
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-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (CID 138586670) is 4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is CCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1.
What is the InChIKey of 4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The InChIKey is ATLJEGHUNAWGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O5S/c1-2-38-25-32-23(28)22-24(33-25)34(17-30-22)13-3-4-14-39-26(35)29-15-18-7-11-21(12-8-18)40(36,37)31-16-19-5-9-20(27)10-6-19/h5-12,17,31H,2-4,13-16H2,1H3,(H,29,35)(H2,28,32,33).
What are the key properties of 4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate has a molecular weight of 588.09 g/mol, XLogP of 3.65, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138586670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).