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

C15H23N5O2S — CID 78323837

IUPAC2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H23N5O2S/c1-10(2)8-23(21,22)19-11-6-12(7-11)20(3)15-13-4-5-16-14(13)17-9-18-15/h4-5,9-12,19H,6-8H2,1-3H3,(H,16,17,18)
InChIKeyMWVPRKLUXDJOMU-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.50
Rot. Bonds6

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

2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide (PubChem CID 78323837) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide
PubChem CID78323837
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H23N5O2S/c1-10(2)8-23(21,22)19-11-6-12(7-11)20(3)15-13-4-5-16-14(13)17-9-18-15/h4-5,9-12,19H,6-8H2,1-3H3,(H,16,17,18)
InChIKeyMWVPRKLUXDJOMU-UHFFFAOYSA-N
XLogP1.50
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide?
The IUPAC name of 2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide (CID 78323837) is 2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide is CC(C)CS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide?
The InChIKey is MWVPRKLUXDJOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-10(2)8-23(21,22)19-11-6-12(7-11)20(3)15-13-4-5-16-14(13)17-9-18-15/h4-5,9-12,19H,6-8H2,1-3H3,(H,16,17,18).
What are the key properties of 2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide?
2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide has a molecular weight of 337.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide is sourced from PubChem (CID 78323837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).