4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate

C28H33N7O4S — CID 138611646

IUPAC4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESC/C=C\c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(C)cc4)cc3)c2n1
InChIInChI=1S/C28H33N7O4S/c1-3-6-24-33-26(29)25-27(34-24)35(19-31-25)15-4-5-16-39-28(36)30-17-21-11-13-23(14-12-21)40(37,38)32-18-22-9-7-20(2)8-10-22/h3,6-14,19,32H,4-5,15-18H2,1-2H3,(H,30,36)(H2,29,33,34)/b6-3-
InChIKeyPPIFLWWRRYJRFM-UTCJRWHESA-N
MW563.68 g/mol
LogP3.94
Rot. Bonds12

About 4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate

4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate (PubChem CID 138611646) has the molecular formula C28H33N7O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is 4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
PubChem CID138611646
Molecular FormulaC28H33N7O4S
Molecular Weight563.68 g/mol
Exact Mass563.23
IUPAC Name4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
SMILESC/C=C\c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(C)cc4)cc3)c2n1
InChIInChI=1S/C28H33N7O4S/c1-3-6-24-33-26(29)25-27(34-24)35(19-31-25)15-4-5-16-39-28(36)30-17-21-11-13-23(14-12-21)40(37,38)32-18-22-9-7-20(2)8-10-22/h3,6-14,19,32H,4-5,15-18H2,1-2H3,(H,30,36)(H2,29,33,34)/b6-3-
InChIKeyPPIFLWWRRYJRFM-UTCJRWHESA-N
XLogP3.94
TPSA154.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.94
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-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861
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-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
CID 158847938
4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138611751
4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138609682
2-hydrazinyl-N-[(4-methylphenyl)methyl]pyrimidine-5-sulfonamide
CID 61328911
9-[4-[1-(1,3-benzoxazol-6-ylmethylamino)ethenoxy]butyl]-2-methylpurin-6-amine
CID 145395691

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The IUPAC name of 4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate (CID 138611646) is 4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate is C/C=C\c1nc(N)c2ncn(CCCCOC(=O)NCc3ccc(S(=O)(=O)NCc4ccc(C)cc4)cc3)c2n1.
What is the InChIKey of 4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate?
The InChIKey is PPIFLWWRRYJRFM-UTCJRWHESA-N. The full InChI is InChI=1S/C28H33N7O4S/c1-3-6-24-33-26(29)25-27(34-24)35(19-31-25)15-4-5-16-39-28(36)30-17-21-11-13-23(14-12-21)40(37,38)32-18-22-9-7-20(2)8-10-22/h3,6-14,19,32H,4-5,15-18H2,1-2H3,(H,30,36)(H2,29,33,34)/b6-3-.
What are the key properties of 4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate?
4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate has a molecular weight of 563.68 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 138611646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).