N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

C21H24N6O2S — CID 53250506

IUPACN-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H24N6O2S/c1-27(21-19-10-11-23-20(19)24-14-25-21)18-8-4-16(5-9-18)13-30(28,29)26-17-6-2-15(12-22)3-7-17/h2-3,6-7,10-11,14,16,18,26H,4-5,8-9,13H2,1H3,(H,23,24,25)
InChIKeyKQLQTKRRERBHFZ-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.27
Rot. Bonds6

About N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide (PubChem CID 53250506) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
PubChem CID53250506
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC NameN-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H24N6O2S/c1-27(21-19-10-11-23-20(19)24-14-25-21)18-8-4-16(5-9-18)13-30(28,29)26-17-6-2-15(12-22)3-7-17/h2-3,6-7,10-11,14,16,18,26H,4-5,8-9,13H2,1H3,(H,23,24,25)
InChIKeyKQLQTKRRERBHFZ-UHFFFAOYSA-N
XLogP3.27
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[N-methyl-S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]sulfonimidoyl]methyl]benzonitrile
CID 155042290
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
N-[2-(4-methylphenyl)ethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250201
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53251158
1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
CID 123196791
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
N-[4-[[S-(2-methoxyethyl)-N-methylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155041953
4-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134537159
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide
CID 123974641
2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile
CID 155041941
N-[4-[(benzylsulfonimidoyl)methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155042210

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide (CID 53250506) is N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)Nc2ccc(C#N)cc2)CC1.
What is the InChIKey of N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The InChIKey is KQLQTKRRERBHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-27(21-19-10-11-23-20(19)24-14-25-21)18-8-4-16(5-9-18)13-30(28,29)26-17-6-2-15(12-22)3-7-17/h2-3,6-7,10-11,14,16,18,26H,4-5,8-9,13H2,1H3,(H,23,24,25).
What are the key properties of N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide has a molecular weight of 424.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 53250506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).