2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile

C14H11N5O3S — CID 137100786

IUPAC2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1cccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)c1
InChIInChI=1S/C14H11N5O3S/c1-23(21,22)8-4-2-3-7(5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)
InChIKeyPVQLXRDCBZHGTO-UHFFFAOYSA-N
MW329.34 g/mol
LogP0.78
Rot. Bonds2

About 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 137100786) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID137100786
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Name2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1cccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)c1
InChIInChI=1S/C14H11N5O3S/c1-23(21,22)8-4-2-3-7(5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)
InChIKeyPVQLXRDCBZHGTO-UHFFFAOYSA-N
XLogP0.78
TPSA145.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile 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

2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135566498
2-amino-6-(4-ethylphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135884568
4-(2-Amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-ylsulfanyl)-benzonitrile
CID 135964392
N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
CID 137100785
2-Amino-5-methyl-6-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100788
2-Amino-6-(4-methylsulfonylphenyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100794
4-[2-amino-5-(2-fluoro-5-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
CID 164551698
4-[2-amino-5-(2-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
CID 164551745
4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
CID 164551786
2-(carbamoylamino)-5-(3-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide
CID 25006822
2-(carbamoylamino)-5-(3-ethylsulfanylphenyl)-1H-pyrrole-3-carboxamide
CID 25006823
2-(carbamoylamino)-5-(2-methylsulfanylphenyl)-1H-pyrrole-3-carboxamide
CID 59285826

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 137100786) is 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile is CS(=O)(=O)c1cccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)c1.
What is the InChIKey of 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is PVQLXRDCBZHGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c1-23(21,22)8-4-2-3-7(5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20).
What are the key properties of 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 329.34 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 137100786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).