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

C28H35N7O5S — CID 138610861

IUPAC4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCCCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(C)cc4)cc3)c2n1
InChIInChI=1S/C28H35N7O5S/c1-3-15-39-27-33-25(29)24-26(34-27)35(19-31-24)14-4-5-16-40-28(36)30-17-21-10-12-23(13-11-21)41(37,38)32-18-22-8-6-20(2)7-9-22/h6-13,19,32H,3-5,14-18H2,1-2H3,(H,30,36)(H2,29,33,34)
InChIKeyBHDKVNMZOSZAHS-UHFFFAOYSA-N
MW581.70 g/mol
LogP3.69
Rot. Bonds14

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

4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate (PubChem CID 138610861) has the molecular formula C28H35N7O5S and a molecular weight of 581.70 g/mol. Its IUPAC name is 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
PubChem CID138610861
Molecular FormulaC28H35N7O5S
Molecular Weight581.70 g/mol
Exact Mass581.24
IUPAC Name4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCCCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(C)cc4)cc3)c2n1
InChIInChI=1S/C28H35N7O5S/c1-3-15-39-27-33-25(29)24-26(34-27)35(19-31-24)14-4-5-16-40-28(36)30-17-21-10-12-23(13-11-21)41(37,38)32-18-22-8-6-20(2)7-9-22/h6-13,19,32H,3-5,14-18H2,1-2H3,(H,30,36)(H2,29,33,34)
InChIKeyBHDKVNMZOSZAHS-UHFFFAOYSA-N
XLogP3.69
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611646
4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611466
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-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
CID 138609662
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
CID 138611615
4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate
CID 157171938
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-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane
CID 145395687
2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine
CID 23158497
4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138611751
4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
CID 158847938
ethyl N-[[4-(2-phenoxyethylsulfamoyl)phenyl]methyl]carbamate
CID 17383331

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate (CID 138610861) is 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate is CCCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(C)cc4)cc3)c2n1.
What is the InChIKey of 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The InChIKey is BHDKVNMZOSZAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O5S/c1-3-15-39-27-33-25(29)24-26(34-27)35(19-31-24)14-4-5-16-40-28(36)30-17-21-10-12-23(13-11-21)41(37,38)32-18-22-8-6-20(2)7-9-22/h6-13,19,32H,3-5,14-18H2,1-2H3,(H,30,36)(H2,29,33,34).
What are the key properties of 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate?
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate has a molecular weight of 581.70 g/mol, XLogP of 3.69, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138610861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).