4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide

C22H20N6O3S — CID 164551701

IUPAC4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2ccccc2CC#N)cc1
InChIInChI=1S/C22H20N6O3S/c1-28(2)32(30,31)15-9-7-14(8-10-15)19-17(16-6-4-3-5-13(16)11-12-23)18-20(25-19)26-22(24)27-21(18)29/h3-10H,11H2,1-2H3,(H4,24,25,26,27,29)
InChIKeyYLAVGDIXKFTSSF-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.48
Rot. Bonds5

About 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide

4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 164551701) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID164551701
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2ccccc2CC#N)cc1
InChIInChI=1S/C22H20N6O3S/c1-28(2)32(30,31)15-9-7-14(8-10-15)19-17(16-6-4-3-5-13(16)11-12-23)18-20(25-19)26-22(24)27-21(18)29/h3-10H,11H2,1-2H3,(H4,24,25,26,27,29)
InChIKeyYLAVGDIXKFTSSF-UHFFFAOYSA-N
XLogP2.48
TPSA148.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-amino-5-(1-benzylpyrazol-4-yl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
CID 164551726
2-amino-4-oxo-6-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135566498
4-[2-amino-4-oxo-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175762279
2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 164551753
2-amino-6-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137275792
N,N-dimethyl-4-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonamide
CID 118538456
6-(cyanomethyl)-N,N-dimethylpyridine-3-sulfonamide
CID 103341340
4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide
CID 15304860
2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139220923
4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 16646185
2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732162
4-(dimethylsulfamoyl)-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 110324404

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide (CID 164551701) is 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2ccccc2CC#N)cc1.
What is the InChIKey of 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YLAVGDIXKFTSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-28(2)32(30,31)15-9-7-14(8-10-15)19-17(16-6-4-3-5-13(16)11-12-23)18-20(25-19)26-22(24)27-21(18)29/h3-10H,11H2,1-2H3,(H4,24,25,26,27,29).
What are the key properties of 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 448.51 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[2-(cyanomethyl)phenyl]-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 164551701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).