N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide

C18H16FN5O2S2 — CID 138743502

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C)c4ncnc(N)c34)c2F)s1
InChIInChI=1S/C18H16FN5O2S2/c1-10-6-7-14(27-10)28(25,26)23-13-5-3-4-11(16(13)19)12-8-24(2)18-15(12)17(20)21-9-22-18/h3-9,23H,1-2H3,(H2,20,21,22)
InChIKeyIMAFAHZYUANVMD-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.53
Rot. Bonds4

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide (PubChem CID 138743502) has the molecular formula C18H16FN5O2S2 and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide
PubChem CID138743502
Molecular FormulaC18H16FN5O2S2
Molecular Weight417.49 g/mol
Exact Mass417.07
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C)c4ncnc(N)c34)c2F)s1
InChIInChI=1S/C18H16FN5O2S2/c1-10-6-7-14(27-10)28(25,26)23-13-5-3-4-11(16(13)19)12-8-24(2)18-15(12)17(20)21-9-22-18/h3-9,23H,1-2H3,(H2,20,21,22)
InChIKeyIMAFAHZYUANVMD-UHFFFAOYSA-N
XLogP3.53
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 138707698
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 172620845
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide
CID 170394818
5-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-2-sulfonamide
CID 60532352
N-(2-aminophenyl)-5-methylthiophene-2-sulfonamide
CID 28783373
1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620898
5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 149136187
N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 170394806
5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620869
5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620870
N-(8-aminoquinolin-5-yl)-5-methylthiophene-2-sulfonamide
CID 104826570
N-(2,3-dimethylimidazo[1,2-a]pyridin-8-yl)-5-methylthiophene-2-sulfonamide
CID 110735464

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide (CID 138743502) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C)c4ncnc(N)c34)c2F)s1.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide?
The InChIKey is IMAFAHZYUANVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2S2/c1-10-6-7-14(27-10)28(25,26)23-13-5-3-4-11(16(13)19)12-8-24(2)18-15(12)17(20)21-9-22-18/h3-9,23H,1-2H3,(H2,20,21,22).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 417.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 138743502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).