6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one

C20H23F2N7O3S — CID 134326963

IUPAC6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H23F2N7O3S/c1-2-10-33(24,32)17-25-15(23)14-16(26-17)28(11-13-6-4-3-5-7-13)19(31)29(14)18(30)27-9-8-20(21,22)12-27/h3-7,24H,2,8-12H2,1H3,(H2,23,25,26)
InChIKeyGCBXROGHZFUTKO-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.35
Rot. Bonds5

About 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one

6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one (PubChem CID 134326963) has the molecular formula C20H23F2N7O3S and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one
PubChem CID134326963
Molecular FormulaC20H23F2N7O3S
Molecular Weight479.51 g/mol
Exact Mass479.16
IUPAC Name6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one
SMILES[H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H23F2N7O3S/c1-2-10-33(24,32)17-25-15(23)14-16(26-17)28(11-13-6-4-3-5-7-13)19(31)29(14)18(30)27-9-8-20(21,22)12-27/h3-7,24H,2,8-12H2,1H3,(H2,23,25,26)
InChIKeyGCBXROGHZFUTKO-UHFFFAOYSA-N
XLogP2.35
TPSA139.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-9-benzyl-N-methyl-8-oxo-N-propan-2-yl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134306058
6-amino-9-benzyl-N-methyl-8-oxo-N-propyl-2-(propylsulfonimidoyl)purine-7-carboxamide
CID 134308363
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
propan-2-yl (2S)-2-[[2-[6-amino-9-benzyl-8-oxo-2-(propylsulfonimidoyl)purin-7-yl]-2-oxoethyl]amino]-4-methylpentanoate
CID 151531325
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-[(4-chlorophenyl)methyl]-N-ethyl-N-methyl-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139399674
6-amino-N-ethyl-N-methyl-9-[(4-methylphenyl)methyl]-8-oxo-2-propylsulfonylpurine-7-carboxamide
CID 139391548
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
[1-[6-amino-7-(2-azaspiro[3.3]heptane-2-carbonyl)-9-benzyl-8-oxopurin-2-yl]-3-propylfluoren-2-ylidene]sulfamic acid
CID 150671966
4-[[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)-oxo-propyl-λ6-sulfanylidene]amino]-4-oxobutanoic acid
CID 122683491
6-amino-9-benzyl-2-(2-methoxyethylsulfonimidoyl)-7H-purin-8-one
CID 163407800

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one?
The IUPAC name of 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one (CID 134326963) is 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one is [H]N=S(=O)(CCC)c1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one?
The InChIKey is GCBXROGHZFUTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O3S/c1-2-10-33(24,32)17-25-15(23)14-16(26-17)28(11-13-6-4-3-5-7-13)19(31)29(14)18(30)27-9-8-20(21,22)12-27/h3-7,24H,2,8-12H2,1H3,(H2,23,25,26).
What are the key properties of 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one?
6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one has a molecular weight of 479.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-7-(3,3-difluoropyrrolidine-1-carbonyl)-2-(propylsulfonimidoyl)purin-8-one is sourced from PubChem (CID 134326963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).