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

C21H20FN5O3S — CID 164551786

IUPAC4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cccc(-c2c(-c3ccc(S(=O)(=O)N(C)C)cc3)[nH]c3nc(N)[nH]c(=O)c23)c1F
InChIInChI=1S/C21H20FN5O3S/c1-11-5-4-6-14(17(11)22)15-16-19(25-21(23)26-20(16)28)24-18(15)12-7-9-13(10-8-12)31(29,30)27(2)3/h4-10H,1-3H3,(H4,23,24,25,26,28)
InChIKeyLUGXCCCLGKRXBR-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.87
Rot. Bonds4

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

4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 164551786) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID164551786
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cccc(-c2c(-c3ccc(S(=O)(=O)N(C)C)cc3)[nH]c3nc(N)[nH]c(=O)c23)c1F
InChIInChI=1S/C21H20FN5O3S/c1-11-5-4-6-14(17(11)22)15-16-19(25-21(23)26-20(16)28)24-18(15)12-7-9-13(10-8-12)31(29,30)27(2)3/h4-10H,1-3H3,(H4,23,24,25,26,28)
InChIKeyLUGXCCCLGKRXBR-UHFFFAOYSA-N
XLogP2.87
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.87
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-6-[4-(2-methylpropyl)phenyl]-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137100793
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
N-[4-acetyl-3-(4-fluorophenyl)-5-methyl-1H-pyrrol-2-yl]-N-benzylmethanesulfonamide
CID 132916832
4-(4-fluorophenyl)-2-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]-1H-pyrrole-3-carboxamide
CID 178346304

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide (CID 164551786) is 4-[2-amino-5-(2-fluoro-3-methylphenyl)-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-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide is Cc1cccc(-c2c(-c3ccc(S(=O)(=O)N(C)C)cc3)[nH]c3nc(N)[nH]c(=O)c23)c1F.
What is the InChIKey of 4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LUGXCCCLGKRXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-11-5-4-6-14(17(11)22)15-16-19(25-21(23)26-20(16)28)24-18(15)12-7-9-13(10-8-12)31(29,30)27(2)3/h4-10H,1-3H3,(H4,23,24,25,26,28).
What are the key properties of 4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide?
4-[2-amino-5-(2-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 441.49 g/mol, XLogP of 2.87, 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-fluoro-3-methylphenyl)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 164551786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).