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

C21H26N4O4S2 — CID 66636508

IUPAC[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCC(CS(=O)O)CC4)ncnc32)cc1
InChIInChI=1S/C21H26N4O4S2/c1-15-3-9-18(10-4-15)31(28,29)25-12-11-19-20(22-14-23-21(19)25)24(2)17-7-5-16(6-8-17)13-30(26)27/h3-4,9-12,14,16-17H,5-8,13H2,1-2H3,(H,26,27)
InChIKeyJJGAPISDIYQLJX-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.19
Rot. Bonds6

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

[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid (PubChem CID 66636508) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
PubChem CID66636508
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCC(CS(=O)O)CC4)ncnc32)cc1
InChIInChI=1S/C21H26N4O4S2/c1-15-3-9-18(10-4-15)31(28,29)25-12-11-19-20(22-14-23-21(19)25)24(2)17-7-5-16(6-8-17)13-30(26)27/h3-4,9-12,14,16-17H,5-8,13H2,1-2H3,(H,26,27)
InChIKeyJJGAPISDIYQLJX-UHFFFAOYSA-N
XLogP3.19
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
(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
[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 76743942
N-[3-[(4,4-difluoropiperidin-1-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86731135
N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67074549
N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 58526539
benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
CID 86731120
(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
2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile
CID 86731147
N-[(3R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 144656856

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid?
The IUPAC name of [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid (CID 66636508) is [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid.
What is the SMILES notation for [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid?
The canonical SMILES for [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CCC(CS(=O)O)CC4)ncnc32)cc1.
What is the InChIKey of [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid?
The InChIKey is JJGAPISDIYQLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-15-3-9-18(10-4-15)31(28,29)25-12-11-19-20(22-14-23-21(19)25)24(2)17-7-5-16(6-8-17)13-30(26)27/h3-4,9-12,14,16-17H,5-8,13H2,1-2H3,(H,26,27).
What are the key properties of [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid?
[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid has a molecular weight of 462.60 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid is sourced from PubChem (CID 66636508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).