2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile

C26H34N6OS — CID 155041941

IUPAC2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile
SMILESCCCN=S(=O)(Cc1ccc(CC#N)cc1)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C26H34N6OS/c1-3-15-31-34(33,17-21-6-4-20(5-7-21)12-14-27)18-22-8-10-23(11-9-22)32(2)26-24-13-16-28-25(24)29-19-30-26/h4-7,13,16,19,22-23H,3,8-12,15,17-18H2,1-2H3,(H,28,29,30)
InChIKeyAESBAZLBQQEGBL-UHFFFAOYSA-N
MW478.67 g/mol
LogP5.10
Rot. Bonds9

About 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile

2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile (PubChem CID 155041941) has the molecular formula C26H34N6OS and a molecular weight of 478.67 g/mol. Its IUPAC name is 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile
PubChem CID155041941
Molecular FormulaC26H34N6OS
Molecular Weight478.67 g/mol
Exact Mass478.25
IUPAC Name2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile
SMILESCCCN=S(=O)(Cc1ccc(CC#N)cc1)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C26H34N6OS/c1-3-15-31-34(33,17-21-6-4-20(5-7-21)12-14-27)18-22-8-10-23(11-9-22)32(2)26-24-13-16-28-25(24)29-19-30-26/h4-7,13,16,19,22-23H,3,8-12,15,17-18H2,1-2H3,(H,28,29,30)
InChIKeyAESBAZLBQQEGBL-UHFFFAOYSA-N
XLogP5.10
TPSA98.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile with MolForge

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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-methyl-N-[4-[[(4-methylphenyl)methylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 163826512
N-[4-[[S-(2-methoxyethyl)-N-methylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155041953
N-[4-[(benzylsulfonimidoyl)methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155042210
N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250506
N-[4-[[S-[(3-chloro-4-fluorophenyl)methyl]-N-ethylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[4-[[S-[(3-chloro-4-fluorophenyl)methyl]-N-methylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[4-[[S-[(3-chloro-4-fluorophenyl)methyl]-N-propylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[4-[[(3-chloro-4-fluorophenyl)methylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[4-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfonimidoyl)methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[4-[[N-ethyl-S-[(4-fluorophenyl)methyl]sulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[4-[[N-ethyl-S-[[4-(isocyanomethyl)phenyl]methyl]sulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[4-[[S-[(4-fluorophenyl)methyl]-N-propylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[4-[[S-[[4-(isocyanomethyl)phenyl]methyl]-N-methylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[4-[[S-[[4-(isocyanomethyl)phenyl]methyl]-N-propylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[4-[[[4-(isocyanomethyl)phenyl]methylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 164966574
N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58533364
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-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide
CID 123974641
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile (CID 155041941) is 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile is CCCN=S(=O)(Cc1ccc(CC#N)cc1)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile?
The InChIKey is AESBAZLBQQEGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS/c1-3-15-31-34(33,17-21-6-4-20(5-7-21)12-14-27)18-22-8-10-23(11-9-22)32(2)26-24-13-16-28-25(24)29-19-30-26/h4-7,13,16,19,22-23H,3,8-12,15,17-18H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile?
2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile has a molecular weight of 478.67 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]-N-propylsulfonimidoyl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 155041941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).