[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid

C22H28N4O5S2 — CID 76743942

IUPAC[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCC(CS(=O)(=O)O)CC4C)ncnc32)cc1
InChIInChI=1S/C22H28N4O5S2/c1-15-4-7-18(8-5-15)33(30,31)26-11-10-19-21(23-14-24-22(19)26)25(3)20-9-6-17(12-16(20)2)13-32(27,28)29/h4-5,7-8,10-11,14,16-17,20H,6,9,12-13H2,1-3H3,(H,27,28,29)
InChIKeyLAEOQRFNMGETKK-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.11
Rot. Bonds6

About [3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid

[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid (PubChem CID 76743942) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is [3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid
PubChem CID76743942
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC Name[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCC(CS(=O)(=O)O)CC4C)ncnc32)cc1
InChIInChI=1S/C22H28N4O5S2/c1-15-4-7-18(8-5-15)33(30,31)26-11-10-19-21(23-14-24-22(19)26)25(3)20-9-6-17(12-16(20)2)13-32(27,28)29/h4-5,7-8,10-11,14,16-17,20H,6,9,12-13H2,1-3H3,(H,27,28,29)
InChIKeyLAEOQRFNMGETKK-UHFFFAOYSA-N
XLogP3.11
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67074549
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826
N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 58526539
N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
CID 66636508
(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 175380444
N-[(3R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 144656856
N-[3-[(4,4-difluoropiperidin-1-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86731135
benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
CID 86731120
2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile
CID 86731147
(NE)-N-[[6-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine
CID 164822067

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid?
The IUPAC name of [3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid (CID 76743942) is [3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid.
What is the SMILES notation for [3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid?
The canonical SMILES for [3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCC(CS(=O)(=O)O)CC4C)ncnc32)cc1.
What is the InChIKey of [3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid?
The InChIKey is LAEOQRFNMGETKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-15-4-7-18(8-5-15)33(30,31)26-11-10-19-21(23-14-24-22(19)26)25(3)20-9-6-17(12-16(20)2)13-32(27,28)29/h4-5,7-8,10-11,14,16-17,20H,6,9,12-13H2,1-3H3,(H,27,28,29).
What are the key properties of [3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid?
[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid has a molecular weight of 492.62 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid is sourced from PubChem (CID 76743942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).