3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide

C17H19BrN6O3S — CID 70648683

IUPAC3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIInChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
InChIKeyIMXJHHQPHUBYBA-UHFFFAOYSA-N
MW467.35 g/mol
LogP2.21
Rot. Bonds5

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

3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide (PubChem CID 70648683) has the molecular formula C17H19BrN6O3S and a molecular weight of 467.35 g/mol. Its IUPAC name is 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
PubChem CID70648683
Molecular FormulaC17H19BrN6O3S
Molecular Weight467.35 g/mol
Exact Mass466.04
IUPAC Name3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIInChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
InChIKeyIMXJHHQPHUBYBA-UHFFFAOYSA-N
XLogP2.21
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-4-morpholin-4-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 70649090
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide
CID 54675335
3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide
CID 54675295
4-(4,4-dimethylpiperidin-1-yl)-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 70648691
3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
CID 70648725
3-[[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-4-morpholin-4-ylbenzenesulfonamide
CID 67992962
N-methyl-3-(7H-purin-6-ylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
CID 67996595
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-(7H-purin-6-ylamino)benzenesulfonamide
CID 67996249
3-bromo-N-methyl-4-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 156599254
4-amino-N-methyl-3-(morpholin-4-ylamino)benzenesulfonamide
CID 83003158
3-[[3-(furan-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-methyl-4-(2-methylpyrrolidin-1-yl)benzenesulfonamide
CID 54675378
3-bromo-N-methyl-5-morpholin-4-ylbenzenesulfonamide
CID 163230978

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide (CID 70648683) is 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1.
What is the InChIKey of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
The InChIKey is IMXJHHQPHUBYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23).
What are the key properties of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide has a molecular weight of 467.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 70648683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).