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

C13H10Cl2N4S — CID 71719999

IUPAC4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1Cl
InChIInChI=1S/C13H10Cl2N4S/c1-2-8-10(14)9-11(15)18-13(19-12(9)17-8)20-7-4-3-5-16-6-7/h3-6H,2H2,1H3,(H,17,18,19)
InChIKeyBAWKJONAJYCILR-UHFFFAOYSA-N
MW325.22 g/mol
LogP4.37
Rot. Bonds3

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

4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 71719999) has the molecular formula C13H10Cl2N4S and a molecular weight of 325.22 g/mol. Its IUPAC name is 4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID71719999
Molecular FormulaC13H10Cl2N4S
Molecular Weight325.22 g/mol
Exact Mass324.00
IUPAC Name4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1Cl
InChIInChI=1S/C13H10Cl2N4S/c1-2-8-10(14)9-11(15)18-13(19-12(9)17-8)20-7-4-3-5-16-6-7/h3-6H,2H2,1H3,(H,17,18,19)
InChIKeyBAWKJONAJYCILR-UHFFFAOYSA-N
XLogP4.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (CID 71719999) is 4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is CCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1Cl.
What is the InChIKey of 4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is BAWKJONAJYCILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4S/c1-2-8-10(14)9-11(15)18-13(19-12(9)17-8)20-7-4-3-5-16-6-7/h3-6H,2H2,1H3,(H,17,18,19).
What are the key properties of 4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 325.22 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 71719999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).