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

C27H32ClN7O5S — CID 138586661

IUPAC4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCCCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1
InChIInChI=1S/C27H32ClN7O5S/c1-2-14-39-26-33-24(29)23-25(34-26)35(18-31-23)13-3-4-15-40-27(36)30-16-19-7-11-22(12-8-19)41(37,38)32-17-20-5-9-21(28)10-6-20/h5-12,18,32H,2-4,13-17H2,1H3,(H,30,36)(H2,29,33,34)
InChIKeyUBDQDKYDWZLHFT-UHFFFAOYSA-N
MW602.12 g/mol
LogP4.04
Rot. Bonds14

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

4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (PubChem CID 138586661) has the molecular formula C27H32ClN7O5S and a molecular weight of 602.12 g/mol. Its IUPAC name is 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
PubChem CID138586661
Molecular FormulaC27H32ClN7O5S
Molecular Weight602.12 g/mol
Exact Mass601.19
IUPAC Name4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCCCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1
InChIInChI=1S/C27H32ClN7O5S/c1-2-14-39-26-33-24(29)23-25(34-26)35(18-31-23)13-3-4-15-40-27(36)30-16-19-7-11-22(12-8-19)41(37,38)32-17-20-5-9-21(28)10-6-20/h5-12,18,32H,2-4,13-17H2,1H3,(H,30,36)(H2,29,33,34)
InChIKeyUBDQDKYDWZLHFT-UHFFFAOYSA-N
XLogP4.04
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.12
LogP ≤ 54.04
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-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (CID 138586661) is 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is CCCOc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1.
What is the InChIKey of 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The InChIKey is UBDQDKYDWZLHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O5S/c1-2-14-39-26-33-24(29)23-25(34-26)35(18-31-23)13-3-4-15-40-27(36)30-16-19-7-11-22(12-8-19)41(37,38)32-17-20-5-9-21(28)10-6-20/h5-12,18,32H,2-4,13-17H2,1H3,(H,30,36)(H2,29,33,34).
What are the key properties of 4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate has a molecular weight of 602.12 g/mol, XLogP of 4.04, 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-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138586661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).