3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide

C15H17BrN6O2S — CID 54675374

IUPAC3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIInChI=1S/C15H17BrN6O2S/c1-17-25(23,24)9-4-5-12(22(2)3)11(6-9)21-15-13-10(16)7-18-14(13)19-8-20-15/h4-8,17H,1-3H3,(H2,18,19,20,21)
InChIKeyJPELQPFYUQYAPX-UHFFFAOYSA-N
MW425.31 g/mol
LogP2.44
Rot. Bonds5

About 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide

3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide (PubChem CID 54675374) has the molecular formula C15H17BrN6O2S and a molecular weight of 425.31 g/mol. Its IUPAC name is 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
PubChem CID54675374
Molecular FormulaC15H17BrN6O2S
Molecular Weight425.31 g/mol
Exact Mass424.03
IUPAC Name3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIInChI=1S/C15H17BrN6O2S/c1-17-25(23,24)9-4-5-12(22(2)3)11(6-9)21-15-13-10(16)7-18-14(13)19-8-20-15/h4-8,17H,1-3H3,(H2,18,19,20,21)
InChIKeyJPELQPFYUQYAPX-UHFFFAOYSA-N
XLogP2.44
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-Bromo-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-N-Methyl-4-(Morpholin-4-Yl)benzenesulfonamide
CID 70648683
3-[(5-Chloro-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-N-Methyl-4-(Morpholin-4-Yl)benzenesulfonamide
CID 70649546
N-Methyl-3-(9h-Purin-6-Ylamino)benzenesulfonamide
CID 54675470
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501
4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996169
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
(S)-N''-cyano-N-(3-(N-(2-hydroxyethyl)sulfamoyl)phenyl)-2-methyl-4-(5-methyl-7Hpyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CID 25186125
(S)-N''-cyano-N-(3-(N-isopropylsulfamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CID 25186126
(2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide
CID 44542923
4-(6-Bromo-7-(4-(phenylsulfonyl)piperazin-1-yl)-3H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethylaniline
CID 46868506
4-(dimethylamino)-N-methyl-3-(9H-pyrimido[4,5-b]indol-4-ylamino)benzenesulfonamide
CID 52933826
4-(3,3-difluoropiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 54675262

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide (CID 54675374) is 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(Br)c23)c1.
What is the InChIKey of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
The InChIKey is JPELQPFYUQYAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6O2S/c1-17-25(23,24)9-4-5-12(22(2)3)11(6-9)21-15-13-10(16)7-18-14(13)19-8-20-15/h4-8,17H,1-3H3,(H2,18,19,20,21).
What are the key properties of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide?
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide has a molecular weight of 425.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 54675374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).