[4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid

C23H25BClN5O3S — CID 123364098

IUPAC[4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid
SMILESCB(O)C1CCC(n2cc(-c3cc4c(Cl)ncnc4n3S(=O)(=O)c3ccc(C)cc3)cn2)CC1
InChIInChI=1S/C23H25BClN5O3S/c1-15-3-9-19(10-4-15)34(32,33)30-21(11-20-22(25)26-14-27-23(20)30)16-12-28-29(13-16)18-7-5-17(6-8-18)24(2)31/h3-4,9-14,17-18,31H,5-8H2,1-2H3
InChIKeyJWEPJYULNUFQAU-UHFFFAOYSA-N
MW497.82 g/mol
LogP4.59
Rot. Bonds5

About [4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid

[4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid (PubChem CID 123364098) has the molecular formula C23H25BClN5O3S and a molecular weight of 497.82 g/mol. Its IUPAC name is [4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid.

Molecular Properties

Compound Name[4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid
PubChem CID123364098
Molecular FormulaC23H25BClN5O3S
Molecular Weight497.82 g/mol
Exact Mass497.15
IUPAC Name[4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid
SMILESCB(O)C1CCC(n2cc(-c3cc4c(Cl)ncnc4n3S(=O)(=O)c3ccc(C)cc3)cn2)CC1
InChIInChI=1S/C23H25BClN5O3S/c1-15-3-9-19(10-4-15)34(32,33)30-21(11-20-22(25)26-14-27-23(20)30)16-12-28-29(13-16)18-7-5-17(6-8-18)24(2)31/h3-4,9-14,17-18,31H,5-8H2,1-2H3
InChIKeyJWEPJYULNUFQAU-UHFFFAOYSA-N
XLogP4.59
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.82
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614899
1-[5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67002761
tert-butyl 4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]piperidine-1-carboxylate
CID 90008246
[4-[4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-(hydroxymethyl)phenyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid
CID 123598290
4-chloro-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline
CID 169231151
4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614747
4-chloro-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614716
5-bromo-4-chloro-1-(4-methylphenyl)sulfonyl-2-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
CID 177130203
1-[5-[5-chloro-2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67002733
CID 164970592
CID 164970592
4-chloro-7-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolo[2,3-d]pyrimidine
CID 175673414
4-chloro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 90054272

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid?
The IUPAC name of [4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid (CID 123364098) is [4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid.
What is the SMILES notation for [4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid?
The canonical SMILES for [4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid is CB(O)C1CCC(n2cc(-c3cc4c(Cl)ncnc4n3S(=O)(=O)c3ccc(C)cc3)cn2)CC1.
What is the InChIKey of [4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid?
The InChIKey is JWEPJYULNUFQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BClN5O3S/c1-15-3-9-19(10-4-15)34(32,33)30-21(11-20-22(25)26-14-27-23(20)30)16-12-28-29(13-16)18-7-5-17(6-8-18)24(2)31/h3-4,9-14,17-18,31H,5-8H2,1-2H3.
What are the key properties of [4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid?
[4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid has a molecular weight of 497.82 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]cyclohexyl]-methylborinic acid is sourced from PubChem (CID 123364098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).