2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C26H22ClN7O2S — CID 167588746

IUPAC2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c3c(Nc4cn(-c5cc(C)c(C)c(C)c5)cn4)nc(Cl)nc32)cc1
InChIInChI=1S/C26H22ClN7O2S/c1-15-5-7-21(8-6-15)37(35,36)34-12-19(11-28)23-24(31-26(27)32-25(23)34)30-22-13-33(14-29-22)20-9-16(2)18(4)17(3)10-20/h5-10,12-14H,1-4H3,(H,30,31,32)
InChIKeyHMZQYHCIIQEFFT-UHFFFAOYSA-N
MW532.03 g/mol
LogP5.36
Rot. Bonds5

About 2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 167588746) has the molecular formula C26H22ClN7O2S and a molecular weight of 532.03 g/mol. Its IUPAC name is 2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID167588746
Molecular FormulaC26H22ClN7O2S
Molecular Weight532.03 g/mol
Exact Mass531.12
IUPAC Name2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c3c(Nc4cn(-c5cc(C)c(C)c(C)c5)cn4)nc(Cl)nc32)cc1
InChIInChI=1S/C26H22ClN7O2S/c1-15-5-7-21(8-6-15)37(35,36)34-12-19(11-28)23-24(31-26(27)32-25(23)34)30-22-13-33(14-29-22)20-9-16(2)18(4)17(3)10-20/h5-10,12-14H,1-4H3,(H,30,31,32)
InChIKeyHMZQYHCIIQEFFT-UHFFFAOYSA-N
XLogP5.36
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-chloro-5-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 133060220
10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile
CID 67378063
tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
CID 87187726
(2S)-1-[4-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 167559846
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 11638352
4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 71244202
4-chloro-3-iodo-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 118190050
2,4-dichloro-5-methyl-7-(2,4,6-trimethylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 154681099
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609
4-chloro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 90054272
[(2S)-2-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-3,3-dimethylbutyl] methanesulfonate
CID 86714761
3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976377

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 167588746) is 2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(C#N)c3c(Nc4cn(-c5cc(C)c(C)c(C)c5)cn4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is HMZQYHCIIQEFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O2S/c1-15-5-7-21(8-6-15)37(35,36)34-12-19(11-28)23-24(31-26(27)32-25(23)34)30-22-13-33(14-29-22)20-9-16(2)18(4)17(3)10-20/h5-10,12-14H,1-4H3,(H,30,31,32).
What are the key properties of 2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 532.03 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 167588746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).