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

C19H14F3N5OS — CID 89460514

IUPAC6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1[nH]c2nc(Sc3cccnc3)nc(Oc3cccnc3)c2c1C(F)(F)F
InChIInChI=1S/C19H14F3N5OS/c1-2-13-15(19(20,21)22)14-16(25-13)26-18(29-12-6-4-8-24-10-12)27-17(14)28-11-5-3-7-23-9-11/h3-10H,2H2,1H3,(H,25,26,27)
InChIKeyBSSORGWKJCQOGY-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.27
Rot. Bonds5

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

6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 89460514) has the molecular formula C19H14F3N5OS and a molecular weight of 417.42 g/mol. Its IUPAC name is 6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID89460514
Molecular FormulaC19H14F3N5OS
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC Name6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1[nH]c2nc(Sc3cccnc3)nc(Oc3cccnc3)c2c1C(F)(F)F
InChIInChI=1S/C19H14F3N5OS/c1-2-13-15(19(20,21)22)14-16(25-13)26-18(29-12-6-4-8-24-10-12)27-17(14)28-11-5-3-7-23-9-11/h3-10H,2H2,1H3,(H,25,26,27)
InChIKeyBSSORGWKJCQOGY-UHFFFAOYSA-N
XLogP5.27
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 89460514) is 6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine is CCc1[nH]c2nc(Sc3cccnc3)nc(Oc3cccnc3)c2c1C(F)(F)F.
What is the InChIKey of 6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is BSSORGWKJCQOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5OS/c1-2-13-15(19(20,21)22)14-16(25-13)26-18(29-12-6-4-8-24-10-12)27-17(14)28-11-5-3-7-23-9-11/h3-10H,2H2,1H3,(H,25,26,27).
What are the key properties of 6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 417.42 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-pyridin-3-yloxy-2-pyridin-3-ylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 89460514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).