6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide

C19H23ClN6O4S — CID 139399674

IUPAC6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide
SMILESCCCS(=O)(=O)c1nc(N)c2c(n1)n(Cc1ccc(Cl)cc1)c(=O)n2C(=O)N(C)CC
InChIInChI=1S/C19H23ClN6O4S/c1-4-10-31(29,30)17-22-15(21)14-16(23-17)25(11-12-6-8-13(20)9-7-12)19(28)26(14)18(27)24(3)5-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,22,23)
InChIKeySDYWLNLHMSBNDB-UHFFFAOYSA-N
MW466.95 g/mol
LogP1.98
Rot. Bonds6

About 6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide

6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide (PubChem CID 139399674) has the molecular formula C19H23ClN6O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is 6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide.

Molecular Properties

Compound Name6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide
PubChem CID139399674
Molecular FormulaC19H23ClN6O4S
Molecular Weight466.95 g/mol
Exact Mass466.12
IUPAC Name6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide
SMILESCCCS(=O)(=O)c1nc(N)c2c(n1)n(Cc1ccc(Cl)cc1)c(=O)n2C(=O)N(C)CC
InChIInChI=1S/C19H23ClN6O4S/c1-4-10-31(29,30)17-22-15(21)14-16(23-17)25(11-12-6-8-13(20)9-7-12)19(28)26(14)18(27)24(3)5-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,22,23)
InChIKeySDYWLNLHMSBNDB-UHFFFAOYSA-N
XLogP1.98
TPSA133.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139391548
6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide;6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide;6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-2-(ethylsulfonimidoyl)-N-methyl-8-oxopurine-7-carboxamide
CID 158159256
6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134308363
6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134306058
ethyl (2S)-2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-3-methylbutanoate
CID 134323781
ethyl 2-[[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purine-7-carbonyl]-methylamino]-4-methylpentanoate
CID 134326525
6-amino-9-[(4-bromophenyl)methyl]-N-ethyl-N-methyl-8-oxopurine-7-carboxamide
CID 142296734
6-amino-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-N-propylpurine-7-carboxamide
CID 134360615
propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate
CID 151531325
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 25062660
6-amino-9-benzyl-7-[methyl-[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamoyl]-8-oxopurine-2-sulfinic acid;propane
CID 175064340

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide?
The IUPAC name of 6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide (CID 139399674) is 6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide.
What is the SMILES notation for 6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide?
The canonical SMILES for 6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide is CCCS(=O)(=O)c1nc(N)c2c(n1)n(Cc1ccc(Cl)cc1)c(=O)n2C(=O)N(C)CC.
What is the InChIKey of 6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide?
The InChIKey is SDYWLNLHMSBNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O4S/c1-4-10-31(29,30)17-22-15(21)14-16(23-17)25(11-12-6-8-13(20)9-7-12)19(28)26(14)18(27)24(3)5-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,22,23).
What are the key properties of 6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide?
6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide has a molecular weight of 466.95 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide is sourced from PubChem (CID 139399674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).