5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine

C11H14BrN3O3S — CID 89460528

IUPAC5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(S(C)(=O)=O)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C11H14BrN3O3S/c1-4-6-8(12)7-9(13-6)14-11(19(3,16)17)15-10(7)18-5-2/h4-5H2,1-3H3,(H,13,14,15)
InChIKeySCUJBEAYESPUAE-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.09
Rot. Bonds4

About 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine

5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 89460528) has the molecular formula C11H14BrN3O3S and a molecular weight of 348.22 g/mol. Its IUPAC name is 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID89460528
Molecular FormulaC11H14BrN3O3S
Molecular Weight348.22 g/mol
Exact Mass346.99
IUPAC Name5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(S(C)(=O)=O)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C11H14BrN3O3S/c1-4-6-8(12)7-9(13-6)14-11(19(3,16)17)15-10(7)18-5-2/h4-5H2,1-3H3,(H,13,14,15)
InChIKeySCUJBEAYESPUAE-UHFFFAOYSA-N
XLogP2.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine 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 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine (CID 89460528) is 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine is CCOc1nc(S(C)(=O)=O)nc2[nH]c(CC)c(Br)c12.
What is the InChIKey of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SCUJBEAYESPUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3S/c1-4-6-8(12)7-9(13-6)14-11(19(3,16)17)15-10(7)18-5-2/h4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine?
5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 348.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethoxy-6-ethyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 89460528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).