4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

C14H11ClF2N4S — CID 52919873

IUPAC4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1C(F)F
InChIInChI=1S/C14H11ClF2N4S/c1-2-8-9(12(16)17)10-11(15)20-14(21-13(10)19-8)22-7-4-3-5-18-6-7/h3-6,12H,2H2,1H3,(H,19,20,21)
InChIKeyIEIYIJSIDRMOAK-UHFFFAOYSA-N
MW340.79 g/mol
LogP4.66
Rot. Bonds4

About 4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 52919873) has the molecular formula C14H11ClF2N4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID52919873
Molecular FormulaC14H11ClF2N4S
Molecular Weight340.79 g/mol
Exact Mass340.04
IUPAC Name4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1C(F)F
InChIInChI=1S/C14H11ClF2N4S/c1-2-8-9(12(16)17)10-11(15)20-14(21-13(10)19-8)22-7-4-3-5-18-6-7/h3-6,12H,2H2,1H3,(H,19,20,21)
InChIKeyIEIYIJSIDRMOAK-UHFFFAOYSA-N
XLogP4.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (CID 52919873) is 4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is CCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1C(F)F.
What is the InChIKey of 4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is IEIYIJSIDRMOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N4S/c1-2-8-9(12(16)17)10-11(15)20-14(21-13(10)19-8)22-7-4-3-5-18-6-7/h3-6,12H,2H2,1H3,(H,19,20,21).
What are the key properties of 4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 340.79 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(difluoromethyl)-6-ethyl-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 52919873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).