4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine

C23H21BrClN5O2S — CID 87180496

IUPAC4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2nc(Br)cnc21
InChIInChI=1S/C23H21BrClN5O2S/c24-19-13-26-23-22(28-19)18(14-30(23)33(31,32)17-9-5-2-6-10-17)15-11-20(25)29-21(12-15)27-16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,27,29)
InChIKeyUNCTUYKGOKKCLD-UHFFFAOYSA-N
MW546.88 g/mol
LogP5.89
Rot. Bonds5

About 4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine

4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine (PubChem CID 87180496) has the molecular formula C23H21BrClN5O2S and a molecular weight of 546.88 g/mol. Its IUPAC name is 4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine.

Molecular Properties

Compound Name4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine
PubChem CID87180496
Molecular FormulaC23H21BrClN5O2S
Molecular Weight546.88 g/mol
Exact Mass545.03
IUPAC Name4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2nc(Br)cnc21
InChIInChI=1S/C23H21BrClN5O2S/c24-19-13-26-23-22(28-19)18(14-30(23)33(31,32)17-9-5-2-6-10-17)15-11-20(25)29-21(12-15)27-16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,27,29)
InChIKeyUNCTUYKGOKKCLD-UHFFFAOYSA-N
XLogP5.89
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
CID 87192195
N-[4-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-2-pyridinyl]benzamide
CID 87181084
tert-butyl N-[4-[[4-[1-(benzenesulfonyl)-5-prop-2-ynoxypyrrolo[2,3-b]pyridin-3-yl]-6-chloro-2-pyridinyl]amino]cyclohexyl]carbamate
CID 123946310
[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 163283100
5-(benzenesulfonyl)-2-(cyclohexen-1-yl)-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;5-(benzenesulfonyl)-2-cyclohexyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyrazine;methane
CID 159084633
7-(benzenesulfonyl)-3-chloro-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-c]pyridazine
CID 167220168
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
2-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine
CID 141445922
1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine
CID 87600724
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
5-[4-(azetidin-1-yl)cyclohexyl]-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238703
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
CID 66888894

Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The IUPAC name of 4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine (CID 87180496) is 4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine.
What is the SMILES notation for 4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The canonical SMILES for 4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine is O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2nc(Br)cnc21.
What is the InChIKey of 4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The InChIKey is UNCTUYKGOKKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN5O2S/c24-19-13-26-23-22(28-19)18(14-30(23)33(31,32)17-9-5-2-6-10-17)15-11-20(25)29-21(12-15)27-16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8H2,(H,27,29).
What are the key properties of 4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine has a molecular weight of 546.88 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzenesulfonyl)-2-bromopyrrolo[2,3-b]pyrazin-7-yl]-6-chloro-N-cyclohexylpyridin-2-amine is sourced from PubChem (CID 87180496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).