4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate

C74H82Cl3FN22O12S3 — CID 163562041

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCN(C)c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H31ClN8O4S.C24H25ClFN7O4S.C24H26ClN7O4S/c1-34(2)25-32-23(28)22-24(33-25)35(17-30-22)13-3-4-14-39-26(36)29-15-18-7-11-21(12-8-18)40(37,38)31-16-19-5-9-20(27)10-6-19;25-23-31-21(27)20-22(32-23)33(15-29-20)11-1-2-12-37-24(34)28-13-16-5-9-19(10-6-16)38(35,36)30-14-17-3-7-18(26)8-4-17;25-23-30-21(26)20-22(31-23)32(16-28-20)11-4-5-12-36-24(33)27-14-18-9-6-10-19(13-18)37(34,35)29-15-17-7-2-1-3-8-17/h5-12,17,31H,3-4,13-16H2,1-2H3,(H,29,36)(H2,28,32,33);3-10,15,30H,1-2,11-14H2,(H,28,34)(H2,27,31,32);1-3,6-10,13,16,29H,4-5,11-12,14-15H2,(H,27,33)(H2,26,30,31)
InChIKeyFSARLZFSVWWKEN-UHFFFAOYSA-N
MW1693.17 g/mol
LogP9.95
Rot. Bonds34

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (PubChem CID 163562041) has the molecular formula C74H82Cl3FN22O12S3 and a molecular weight of 1693.17 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
PubChem CID163562041
Molecular FormulaC74H82Cl3FN22O12S3
Molecular Weight1693.17 g/mol
Exact Mass1690.47
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESCN(C)c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H31ClN8O4S.C24H25ClFN7O4S.C24H26ClN7O4S/c1-34(2)25-32-23(28)22-24(33-25)35(17-30-22)13-3-4-14-39-26(36)29-15-18-7-11-21(12-8-18)40(37,38)31-16-19-5-9-20(27)10-6-19;25-23-31-21(27)20-22(32-23)33(15-29-20)11-1-2-12-37-24(34)28-13-16-5-9-19(10-6-16)38(35,36)30-14-17-3-7-18(26)8-4-17;25-23-30-21(26)20-22(31-23)32(16-28-20)11-4-5-12-36-24(33)27-14-18-9-6-10-19(13-18)37(34,35)29-15-17-7-2-1-3-8-17/h5-12,17,31H,3-4,13-16H2,1-2H3,(H,29,36)(H2,28,32,33);3-10,15,30H,1-2,11-14H2,(H,28,34)(H2,27,31,32);1-3,6-10,13,16,29H,4-5,11-12,14-15H2,(H,27,33)(H2,26,30,31)
InChIKeyFSARLZFSVWWKEN-UHFFFAOYSA-N
XLogP9.95
TPSA465.60 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001693.17
LogP ≤ 59.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

4-(6-amino-2-fluoropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 132109034
4-(6-amino-2-fluoropurin-9-yl)butyl N-[[4-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(3-methylbut-1-ynyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-propylpurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 157659122
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-(6-amino-2-fluoropurin-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
CID 159104354
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 132108708
4-(6-amino-2-propylpurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 132108869
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[[(1R)-1-(4-chlorophenyl)ethyl]sulfamoyl]phenyl]methyl]carbamate
CID 132109030
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[1-(4-chlorophenyl)ethylsulfamoyl]phenyl]methyl]carbamate
CID 132109033
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[[(1S)-1-(4-chlorophenyl)ethyl]sulfamoyl]phenyl]methyl]carbamate
CID 132109037
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138586661
4-(6-amino-2-methoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138586663
4-[6-amino-2-(3-methylbutyl)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138586668
4-(6-amino-2-ethoxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138586670

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate (CID 163562041) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is CN(C)c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(Cl)cc4)cc3)c2n1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1.Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The InChIKey is FSARLZFSVWWKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O4S.C24H25ClFN7O4S.C24H26ClN7O4S/c1-34(2)25-32-23(28)22-24(33-25)35(17-30-22)13-3-4-14-39-26(36)29-15-18-7-11-21(12-8-18)40(37,38)31-16-19-5-9-20(27)10-6-19;25-23-31-21(27)20-22(32-23)33(15-29-20)11-1-2-12-37-24(34)28-13-16-5-9-19(10-6-16)38(35,36)30-14-17-3-7-18(26)8-4-17;25-23-30-21(26)20-22(31-23)32(16-28-20)11-4-5-12-36-24(33)27-14-18-9-6-10-19(13-18)37(34,35)29-15-17-7-2-1-3-8-17/h5-12,17,31H,3-4,13-16H2,1-2H3,(H,29,36)(H2,28,32,33);3-10,15,30H,1-2,11-14H2,(H,28,34)(H2,27,31,32);1-3,6-10,13,16,29H,4-5,11-12,14-15H2,(H,27,33)(H2,26,30,31).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate?
4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate has a molecular weight of 1693.17 g/mol, XLogP of 9.95, 34 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[3-(benzylsulfamoyl)phenyl]methyl]carbamate;4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]methyl]carbamate;4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 163562041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).