3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide

C18H21BrN6O2S — CID 54675335

IUPAC3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC[C@@H]2C)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIInChI=1S/C18H21BrN6O2S/c1-11-4-3-7-25(11)15-6-5-12(28(26,27)20-2)8-14(15)24-18-16-13(19)9-21-17(16)22-10-23-18/h5-6,8-11,20H,3-4,7H2,1-2H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKeyPLBMUVZKQZUOCU-NSHDSACASA-N
MW465.38 g/mol
LogP3.36
Rot. Bonds5

About 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide

3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 54675335) has the molecular formula C18H21BrN6O2S and a molecular weight of 465.38 g/mol. Its IUPAC name is 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide
PubChem CID54675335
Molecular FormulaC18H21BrN6O2S
Molecular Weight465.38 g/mol
Exact Mass464.06
IUPAC Name3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC[C@@H]2C)c(Nc2ncnc3[nH]cc(Br)c23)c1
InChIInChI=1S/C18H21BrN6O2S/c1-11-4-3-7-25(11)15-6-5-12(28(26,27)20-2)8-14(15)24-18-16-13(19)9-21-17(16)22-10-23-18/h5-6,8-11,20H,3-4,7H2,1-2H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKeyPLBMUVZKQZUOCU-NSHDSACASA-N
XLogP3.36
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide (CID 54675335) is 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC[C@@H]2C)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-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is PLBMUVZKQZUOCU-NSHDSACASA-N. The full InChI is InChI=1S/C18H21BrN6O2S/c1-11-4-3-7-25(11)15-6-5-12(28(26,27)20-2)8-14(15)24-18-16-13(19)9-21-17(16)22-10-23-18/h5-6,8-11,20H,3-4,7H2,1-2H3,(H2,21,22,23,24)/t11-/m0/s1.
What are the key properties of 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide?
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 465.38 g/mol, XLogP of 3.36, 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]-N-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 54675335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).