7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one

C13H19N3O3S — CID 69039045

IUPAC7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one
SMILESCC[C@H](C)N1C(=O)C(C)(C)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C13H19N3O3S/c1-6-8(2)16-10-9(13(3,4)11(16)17)7-14-12(15-10)20(5,18)19/h7-8H,6H2,1-5H3/t8-/m0/s1
InChIKeyGUEZPYOVPYERTQ-QMMMGPOBSA-N
MW297.38 g/mol
LogP1.30
Rot. Bonds3

About 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one

7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 69039045) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one
PubChem CID69039045
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one
SMILESCC[C@H](C)N1C(=O)C(C)(C)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C13H19N3O3S/c1-6-8(2)16-10-9(13(3,4)11(16)17)7-14-12(15-10)20(5,18)19/h7-8H,6H2,1-5H3/t8-/m0/s1
InChIKeyGUEZPYOVPYERTQ-QMMMGPOBSA-N
XLogP1.30
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one (CID 69039045) is 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one is CC[C@H](C)N1C(=O)C(C)(C)c2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is GUEZPYOVPYERTQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-6-8(2)16-10-9(13(3,4)11(16)17)7-14-12(15-10)20(5,18)19/h7-8H,6H2,1-5H3/t8-/m0/s1.
What are the key properties of 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one?
7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 297.38 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 69039045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).