N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H20N4O2S — CID 118868914

IUPACN-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H20N4O2S/c1-22(18-16-7-8-19-17(16)20-12-21-18)14-9-13(10-14)11-25(23,24)15-5-3-2-4-6-15/h2-8,12-14H,9-11H2,1H3,(H,19,20,21)
InChIKeyJNOPCQSOHNYICW-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.65
Rot. Bonds5

About N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868914) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868914
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H20N4O2S/c1-22(18-16-7-8-19-17(16)20-12-21-18)14-9-13(10-14)11-25(23,24)15-5-3-2-4-6-15/h2-8,12-14H,9-11H2,1H3,(H,19,20,21)
InChIKeyJNOPCQSOHNYICW-UHFFFAOYSA-N
XLogP2.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
CID 78324135
Pyrrolopyrimidine 20
CID 23646632
N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
Pyrrolopyrimidine 32
CID 23646644
N-(2-{3-[(3-Fluorophenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}ethyl)-N-methylamine
CID 10449488
Pyrrolopyrimidine 16
CID 23646628
3-(Phenylsulfonyl)-1H-pyrrolo(2,3-b)pyridine
CID 22028181
4-(Phenylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11481564
Pyrrolopyrimidine 23
CID 23646635
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162673339
5-(2-amino-4-pyridinyl)-2-methyl-N-(thiophen-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166629551
5-(2-amino-4-pyridinyl)-2-methyl-N-(thiophen-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166629640

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868914) is N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JNOPCQSOHNYICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-22(18-16-7-8-19-17(16)20-12-21-18)14-9-13(10-14)11-25(23,24)15-5-3-2-4-6-15/h2-8,12-14H,9-11H2,1H3,(H,19,20,21).
What are the key properties of N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 356.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).