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

C27H32ClN7O5S — CID 138611466

IUPAC4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCC(C)Oc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1
InChIInChI=1S/C27H32ClN7O5S/c1-18(2)40-26-33-24(29)23-25(34-26)35(17-31-23)13-3-4-14-39-27(36)30-15-19-7-11-22(12-8-19)41(37,38)32-16-20-5-9-21(28)10-6-20/h5-12,17-18,32H,3-4,13-16H2,1-2H3,(H,30,36)(H2,29,33,34)
InChIKeyOQRPXYNTNFAGRY-UHFFFAOYSA-N
MW602.12 g/mol
LogP4.03
Rot. Bonds13

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

4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (PubChem CID 138611466) has the molecular formula C27H32ClN7O5S and a molecular weight of 602.12 g/mol. Its IUPAC name is 4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
PubChem CID138611466
Molecular FormulaC27H32ClN7O5S
Molecular Weight602.12 g/mol
Exact Mass601.19
IUPAC Name4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCC(C)Oc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1
InChIInChI=1S/C27H32ClN7O5S/c1-18(2)40-26-33-24(29)23-25(34-26)35(17-31-23)13-3-4-14-39-27(36)30-15-19-7-11-22(12-8-19)41(37,38)32-16-20-5-9-21(28)10-6-20/h5-12,17-18,32H,3-4,13-16H2,1-2H3,(H,30,36)(H2,29,33,34)
InChIKeyOQRPXYNTNFAGRY-UHFFFAOYSA-N
XLogP4.03
TPSA163.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.12
LogP ≤ 54.03
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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Related Compounds

4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861
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-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
CID 138609662
4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate
CID 157171938
4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138609682
4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138611751
9-[4-[1-[[4-chloro-3-(2-fluoropropan-2-yl)phenyl]methylamino]ethenoxy]butyl]-2-N,2-N-dimethylpurine-2,6-diamine
CID 170200261
6-amino-N-[(4-chlorophenyl)methyl]pyridine-3-sulfonamide
CID 62162273
6-chloro-N-[(4-chlorophenyl)methyl]pyridine-3-sulfonamide
CID 826869
N-[[4-(aminomethyl)phenyl]methyl]-4-chlorobenzenesulfonamide
CID 81089757
4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
CID 174111986
5-phenylpentyl N-[(4-chlorophenyl)methyl]carbamate
CID 6711074

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (CID 138611466) is 4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is CC(C)Oc1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1.
What is the InChIKey of 4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The InChIKey is OQRPXYNTNFAGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O5S/c1-18(2)40-26-33-24(29)23-25(34-26)35(17-31-23)13-3-4-14-39-27(36)30-15-19-7-11-22(12-8-19)41(37,38)32-16-20-5-9-21(28)10-6-20/h5-12,17-18,32H,3-4,13-16H2,1-2H3,(H,30,36)(H2,29,33,34).
What are the key properties of 4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate has a molecular weight of 602.12 g/mol, XLogP of 4.03, 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-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138611466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).