4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate

C20H24ClN7O4S — CID 138609662

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
SMILESNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H24ClN7O4S/c21-19-25-17(22)16-18(26-19)28(12-24-16)9-1-2-10-32-20(29)23-11-13-3-5-14(6-4-13)27-33(30,31)15-7-8-15/h3-6,12,15,27H,1-2,7-11H2,(H,23,29)(H2,22,25,26)
InChIKeyHFJJICFLPOVEMR-UHFFFAOYSA-N
MW493.98 g/mol
LogP2.67
Rot. Bonds10

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate (PubChem CID 138609662) has the molecular formula C20H24ClN7O4S and a molecular weight of 493.98 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
PubChem CID138609662
Molecular FormulaC20H24ClN7O4S
Molecular Weight493.98 g/mol
Exact Mass493.13
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
SMILESNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H24ClN7O4S/c21-19-25-17(22)16-18(26-19)28(12-24-16)9-1-2-10-32-20(29)23-11-13-3-5-14(6-4-13)27-33(30,31)15-7-8-15/h3-6,12,15,27H,1-2,7-11H2,(H,23,29)(H2,22,25,26)
InChIKeyHFJJICFLPOVEMR-UHFFFAOYSA-N
XLogP2.67
TPSA154.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.98
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(3H-inden-5-ylmethyl)carbamate
CID 157171938
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-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate
CID 170202970
4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138609682
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-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane
CID 145395687
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861
4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(benzenesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(cyclohexylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylphenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(methanesulfonamido)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-[[4-(2-methylpropylsulfonylamino)phenyl]methyl]carbamate;4-(2-chloro-6-methylpurin-9-yl)butyl N-(2-pyridin-4-ylethyl)carbamate
CID 157299016
4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611646
4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
CID 158847938
4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate
CID 170198231

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate (CID 138609662) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate is Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc(NS(=O)(=O)C2CC2)cc1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate?
The InChIKey is HFJJICFLPOVEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O4S/c21-19-25-17(22)16-18(26-19)28(12-24-16)9-1-2-10-32-20(29)23-11-13-3-5-14(6-4-13)27-33(30,31)15-7-8-15/h3-6,12,15,27H,1-2,7-11H2,(H,23,29)(H2,22,25,26).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate?
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate has a molecular weight of 493.98 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 138609662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).