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

C15H21N5O2S — CID 78324136

IUPAC1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC2CC2)C1
InChIInChI=1S/C15H21N5O2S/c1-20(15-13-4-5-16-14(13)17-9-18-15)12-6-11(7-12)19-23(21,22)8-10-2-3-10/h4-5,9-12,19H,2-3,6-8H2,1H3,(H,16,17,18)
InChIKeySHIYOUABBILWML-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.25
Rot. Bonds6

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

1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide (PubChem CID 78324136) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
PubChem CID78324136
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC2CC2)C1
InChIInChI=1S/C15H21N5O2S/c1-20(15-13-4-5-16-14(13)17-9-18-15)12-6-11(7-12)19-23(21,22)8-10-2-3-10/h4-5,9-12,19H,2-3,6-8H2,1H3,(H,16,17,18)
InChIKeySHIYOUABBILWML-UHFFFAOYSA-N
XLogP1.25
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
The IUPAC name of 1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide (CID 78324136) is 1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide.
What is the SMILES notation for 1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
The canonical SMILES for 1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide is CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC2CC2)C1.
What is the InChIKey of 1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
The InChIKey is SHIYOUABBILWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-20(15-13-4-5-16-14(13)17-9-18-15)12-6-11(7-12)19-23(21,22)8-10-2-3-10/h4-5,9-12,19H,2-3,6-8H2,1H3,(H,16,17,18).
What are the key properties of 1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide?
1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide is sourced from PubChem (CID 78324136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).