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

C14H12N6O3S — CID 137100785

IUPACN-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)c1
InChIInChI=1S/C14H12N6O3S/c1-24(22,23)20-8-4-2-3-7(5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)21/h2-5,20H,1H3,(H4,16,17,18,19,21)
InChIKeyFNBQOPGNMFNTBQ-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.74
Rot. Bonds3

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

N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide (PubChem CID 137100785) has the molecular formula C14H12N6O3S and a molecular weight of 344.36 g/mol. Its IUPAC name is N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
PubChem CID137100785
Molecular FormulaC14H12N6O3S
Molecular Weight344.36 g/mol
Exact Mass344.07
IUPAC NameN-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)c1
InChIInChI=1S/C14H12N6O3S/c1-24(22,23)20-8-4-2-3-7(5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)21/h2-5,20H,1H3,(H4,16,17,18,19,21)
InChIKeyFNBQOPGNMFNTBQ-UHFFFAOYSA-N
XLogP0.74
TPSA157.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-2-Amino-4-Oxo-6-Styryl-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 135566677
2-Amino-5,6-Diphenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566678
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
2-amino-6-(3-formylphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135884569
2-Amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 137100786
2-Amino-5-methyl-6-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100788
2-Amino-6-phenethyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135479891
2-Amino-5-(4-fluorophenyl)-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137275791
2-Amino-6-[2-(p-tolyl)ethyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135449089
2-Amino-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136235433
6-Fluoro-2-methylsulfonyl-3,9-dihydropyrimido[4,5-b]indol-4-one
CID 175288625

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide (CID 137100785) is N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)c1.
What is the InChIKey of N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide?
The InChIKey is FNBQOPGNMFNTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3S/c1-24(22,23)20-8-4-2-3-7(5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)21/h2-5,20H,1H3,(H4,16,17,18,19,21).
What are the key properties of N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide?
N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide has a molecular weight of 344.36 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-5-cyano-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 137100785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).