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

C15H21N5O3S — CID 78324132

IUPACN-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC2COC2)C1
InChIInChI=1S/C15H21N5O3S/c1-20(15-13-2-3-16-14(13)17-9-18-15)12-4-11(5-12)19-24(21,22)8-10-6-23-7-10/h2-3,9-12,19H,4-8H2,1H3,(H,16,17,18)
InChIKeyDSNWWEIXZLXIAO-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.49
Rot. Bonds6

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

N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide (PubChem CID 78324132) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide
PubChem CID78324132
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC NameN-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC2COC2)C1
InChIInChI=1S/C15H21N5O3S/c1-20(15-13-2-3-16-14(13)17-9-18-15)12-4-11(5-12)19-24(21,22)8-10-6-23-7-10/h2-3,9-12,19H,4-8H2,1H3,(H,16,17,18)
InChIKeyDSNWWEIXZLXIAO-UHFFFAOYSA-N
XLogP0.49
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide?
The IUPAC name of N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide (CID 78324132) is N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide.
What is the SMILES notation for N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide?
The canonical SMILES for N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide is CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC2COC2)C1.
What is the InChIKey of N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide?
The InChIKey is DSNWWEIXZLXIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-20(15-13-2-3-16-14(13)17-9-18-15)12-4-11(5-12)19-24(21,22)8-10-6-23-7-10/h2-3,9-12,19H,4-8H2,1H3,(H,16,17,18).
What are the key properties of N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide?
N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-(oxetan-3-yl)methanesulfonamide has a molecular weight of 351.43 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1-(oxetan-3-yl)methanesulfonamide is sourced from PubChem (CID 78324132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).