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

C12H17N5O2S — CID 122199230

IUPACN-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(C)(=O)=O)C1
InChIInChI=1S/C12H17N5O2S/c1-17(9-5-8(6-9)16-20(2,18)19)12-10-3-4-13-11(10)14-7-15-12/h3-4,7-9,16H,5-6H2,1-2H3,(H,13,14,15)
InChIKeyQZOGHNDWZHFIJP-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.47
Rot. Bonds4

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

N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide (PubChem CID 122199230) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
PubChem CID122199230
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC NameN-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(C)(=O)=O)C1
InChIInChI=1S/C12H17N5O2S/c1-17(9-5-8(6-9)16-20(2,18)19)12-10-3-4-13-11(10)14-7-15-12/h3-4,7-9,16H,5-6H2,1-2H3,(H,13,14,15)
InChIKeyQZOGHNDWZHFIJP-UHFFFAOYSA-N
XLogP0.47
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cis-3-(Methyl(7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)cyclobutyl)-1-propanesulfonamide
CID 78323835
7-Deazaadenine
CID 5359620
Oclacitinib
CID 44631938
7H-Pyrrolo(2,3-d)pyrimidine
CID 261591
6-Pyrrolidino-7-deazapurine
CID 4428602
4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 18008465
N-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 12662864
4-(Pyrrolidin-1-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-2-Amine
CID 71138081
4-(2,5-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 9815801
4-(3-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 9859224
1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 11564772
(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)methanamine
CID 11564882

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
The IUPAC name of N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide (CID 122199230) is N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide.
What is the SMILES notation for N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
The canonical SMILES for N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide is CN(c1ncnc2[nH]ccc12)C1CC(NS(C)(=O)=O)C1.
What is the InChIKey of N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
The InChIKey is QZOGHNDWZHFIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-17(9-5-8(6-9)16-20(2,18)19)12-10-3-4-13-11(10)14-7-15-12/h3-4,7-9,16H,5-6H2,1-2H3,(H,13,14,15).
What are the key properties of N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide is sourced from PubChem (CID 122199230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).