N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H30N6OS — CID 155042204

IUPACN-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES[H]N=S(=O)(CCc1ccc(C)nc1)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H30N6OS/c1-16-3-4-17(13-25-16)10-12-30(23,29)14-18-5-7-19(8-6-18)28(2)22-20-9-11-24-21(20)26-15-27-22/h3-4,9,11,13,15,18-19,23H,5-8,10,12,14H2,1-2H3,(H,24,26,27)
InChIKeyVNLMJDINONYUSB-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.95
Rot. Bonds7

About N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155042204) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155042204
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC NameN-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES[H]N=S(=O)(CCc1ccc(C)nc1)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H30N6OS/c1-16-3-4-17(13-25-16)10-12-30(23,29)14-18-5-7-19(8-6-18)28(2)22-20-9-11-24-21(20)26-15-27-22/h3-4,9,11,13,15,18-19,23H,5-8,10,12,14H2,1-2H3,(H,24,26,27)
InChIKeyVNLMJDINONYUSB-UHFFFAOYSA-N
XLogP3.95
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[4-[[(4-methylphenyl)methylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 163826512
N-[4-[(benzylsulfonimidoyl)methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155042210
N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58533364
N-[2-(4-methylphenyl)ethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250201
N-[4-[[S-(2-methoxyethyl)-N-methylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155041953
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide
CID 123974641
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53251158
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58533352
4-[[N-methyl-S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]sulfonimidoyl]methyl]benzonitrile
CID 155042290

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155042204) is N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is [H]N=S(=O)(CCc1ccc(C)nc1)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VNLMJDINONYUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-16-3-4-17(13-25-16)10-12-30(23,29)14-18-5-7-19(8-6-18)28(2)22-20-9-11-24-21(20)26-15-27-22/h3-4,9,11,13,15,18-19,23H,5-8,10,12,14H2,1-2H3,(H,24,26,27).
What are the key properties of N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 426.59 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155042204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).