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

C20H18FN5O3S — CID 164551745

IUPAC4-[2-amino-5-(2-fluorophenyl)-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-c2ccccc2F)cc1
InChIInChI=1S/C20H18FN5O3S/c1-26(2)30(28,29)12-9-7-11(8-10-12)17-15(13-5-3-4-6-14(13)21)16-18(23-17)24-20(22)25-19(16)27/h3-10H,1-2H3,(H4,22,23,24,25,27)
InChIKeyXELKCJZZEBLRJB-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.56
Rot. Bonds4

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

4-[2-amino-5-(2-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 164551745) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[2-amino-5-(2-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-amino-5-(2-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID164551745
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name4-[2-amino-5-(2-fluorophenyl)-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-c2ccccc2F)cc1
InChIInChI=1S/C20H18FN5O3S/c1-26(2)30(28,29)12-9-7-11(8-10-12)17-15(13-5-3-4-6-14(13)21)16-18(23-17)24-20(22)25-19(16)27/h3-10H,1-2H3,(H4,22,23,24,25,27)
InChIKeyXELKCJZZEBLRJB-UHFFFAOYSA-N
XLogP2.56
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-5,6-Diphenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566678
2-Amino-5-Phenethyl-6-Phenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566680
2-Amino-6-(4-fluorophenyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136862205
2-Amino-6-(3-methylsulfonylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 137100786
2-Amino-5,6-bis(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100789
2-Amino-5,6-bis(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100792
N-[2,4-difluoro-3-(4-hydroxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-phenyl]-4-propyl-benzenesulfonamide
CID 136065860
2-Amino-5-methyl-6-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100788
2-Amino-6-[4-(2-methylpropyl)phenyl]-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100793
5-(4-fluorophenyl)-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrrole-3-carboxamide
CID 6623969
2-Amino-6-(4-methylsulfonylphenyl)-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100794
2-amino-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrole-3-carboxamide
CID 145952657

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(2-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-amino-5-(2-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide (CID 164551745) is 4-[2-amino-5-(2-fluorophenyl)-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-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-amino-5-(2-fluorophenyl)-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-c2ccccc2F)cc1.
What is the InChIKey of 4-[2-amino-5-(2-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XELKCJZZEBLRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-26(2)30(28,29)12-9-7-11(8-10-12)17-15(13-5-3-4-6-14(13)21)16-18(23-17)24-20(22)25-19(16)27/h3-10H,1-2H3,(H4,22,23,24,25,27).
What are the key properties of 4-[2-amino-5-(2-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
4-[2-amino-5-(2-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 427.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(2-fluorophenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 164551745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).