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

C20H26N6O2S — CID 123196791

IUPAC1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)NCc2ccccn2)CC1
InChIInChI=1S/C20H26N6O2S/c1-26(20-18-9-11-22-19(18)23-14-24-20)17-7-5-15(6-8-17)13-29(27,28)25-12-16-4-2-3-10-21-16/h2-4,9-11,14-15,17,25H,5-8,12-13H2,1H3,(H,22,23,24)
InChIKeyOAJZFYKOGNDQGW-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.47
Rot. Bonds7

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

1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide (PubChem CID 123196791) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
PubChem CID123196791
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)NCc2ccccn2)CC1
InChIInChI=1S/C20H26N6O2S/c1-26(20-18-9-11-22-19(18)23-14-24-20)17-7-5-15(6-8-17)13-29(27,28)25-12-16-4-2-3-10-21-16/h2-4,9-11,14-15,17,25H,5-8,12-13H2,1H3,(H,22,23,24)
InChIKeyOAJZFYKOGNDQGW-UHFFFAOYSA-N
XLogP2.47
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293208
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53251158
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-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250202
N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide
CID 123974641
N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250506
(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
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
N-methyl-N-[4-[[(4-methylphenyl)methylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 163826512
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 75630720

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
The IUPAC name of 1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide (CID 123196791) is 1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)NCc2ccccn2)CC1.
What is the InChIKey of 1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
The InChIKey is OAJZFYKOGNDQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-26(20-18-9-11-22-19(18)23-14-24-20)17-7-5-15(6-8-17)13-29(27,28)25-12-16-4-2-3-10-21-16/h2-4,9-11,14-15,17,25H,5-8,12-13H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide has a molecular weight of 414.54 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide is sourced from PubChem (CID 123196791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).