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

C15H15BrN4OS — CID 52919639

IUPAC5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(Sc2cccnc2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C15H15BrN4OS/c1-3-10-12(16)11-13(18-10)19-15(20-14(11)21-4-2)22-9-6-5-7-17-8-9/h5-8H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyBEDDZRAEYYUEAA-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.23
Rot. Bonds5

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

5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 52919639) has the molecular formula C15H15BrN4OS and a molecular weight of 379.28 g/mol. Its IUPAC name is 5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID52919639
Molecular FormulaC15H15BrN4OS
Molecular Weight379.28 g/mol
Exact Mass378.01
IUPAC Name5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1nc(Sc2cccnc2)nc2[nH]c(CC)c(Br)c12
InChIInChI=1S/C15H15BrN4OS/c1-3-10-12(16)11-13(18-10)19-15(20-14(11)21-4-2)22-9-6-5-7-17-8-9/h5-8H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyBEDDZRAEYYUEAA-UHFFFAOYSA-N
XLogP4.23
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (CID 52919639) is 5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is CCOc1nc(Sc2cccnc2)nc2[nH]c(CC)c(Br)c12.
What is the InChIKey of 5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is BEDDZRAEYYUEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4OS/c1-3-10-12(16)11-13(18-10)19-15(20-14(11)21-4-2)22-9-6-5-7-17-8-9/h5-8H,3-4H2,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
5-bromo-4-ethoxy-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 379.28 g/mol, XLogP of 4.23, 5 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-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 52919639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).