2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone

C52H40N10O7S — CID 123953287

IUPAC2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone
SMILESC#Cc1csc(CC(=O)c2cc(Oc3cccnc3)ccn2)n1.COc1cccc(CC(=O)c2cc(Oc3cncnc3)ccn2)n1.Cc1cc(CC(=O)c2cc(Oc3cccnc3)ccn2)ccn1
InChIInChI=1S/C18H15N3O2.C17H14N4O3.C17H11N3O2S/c1-13-9-14(4-7-20-13)10-18(22)17-11-15(5-8-21-17)23-16-3-2-6-19-12-16;1-23-17-4-2-3-12(21-17)7-16(22)15-8-13(5-6-20-15)24-14-9-18-11-19-10-14;1-2-12-11-23-17(20-12)9-16(21)15-8-13(5-7-19-15)22-14-4-3-6-18-10-14/h2-9,11-12H,10H2,1H3;2-6,8-11H,7H2,1H3;1,3-8,10-11H,9H2
InChIKeyKMTOJTLFHLTSHF-UHFFFAOYSA-N
MW949.02 g/mol
LogP9.02
Rot. Bonds16

About 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone

2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone (PubChem CID 123953287) has the molecular formula C52H40N10O7S and a molecular weight of 949.02 g/mol. Its IUPAC name is 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone
PubChem CID123953287
Molecular FormulaC52H40N10O7S
Molecular Weight949.02 g/mol
Exact Mass948.28
IUPAC Name2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone
SMILESC#Cc1csc(CC(=O)c2cc(Oc3cccnc3)ccn2)n1.COc1cccc(CC(=O)c2cc(Oc3cncnc3)ccn2)n1.Cc1cc(CC(=O)c2cc(Oc3cccnc3)ccn2)ccn1
InChIInChI=1S/C18H15N3O2.C17H14N4O3.C17H11N3O2S/c1-13-9-14(4-7-20-13)10-18(22)17-11-15(5-8-21-17)23-16-3-2-6-19-12-16;1-23-17-4-2-3-12(21-17)7-16(22)15-8-13(5-6-20-15)24-14-9-18-11-19-10-14;1-2-12-11-23-17(20-12)9-16(21)15-8-13(5-7-19-15)22-14-4-3-6-18-10-14/h2-9,11-12H,10H2,1H3;2-6,8-11H,7H2,1H3;1,3-8,10-11H,9H2
InChIKeyKMTOJTLFHLTSHF-UHFFFAOYSA-N
XLogP9.02
TPSA217.03 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.02
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone?
The IUPAC name of 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone (CID 123953287) is 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone is C#Cc1csc(CC(=O)c2cc(Oc3cccnc3)ccn2)n1.COc1cccc(CC(=O)c2cc(Oc3cncnc3)ccn2)n1.Cc1cc(CC(=O)c2cc(Oc3cccnc3)ccn2)ccn1.
What is the InChIKey of 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone?
The InChIKey is KMTOJTLFHLTSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.C17H14N4O3.C17H11N3O2S/c1-13-9-14(4-7-20-13)10-18(22)17-11-15(5-8-21-17)23-16-3-2-6-19-12-16;1-23-17-4-2-3-12(21-17)7-16(22)15-8-13(5-6-20-15)24-14-9-18-11-19-10-14;1-2-12-11-23-17(20-12)9-16(21)15-8-13(5-7-19-15)22-14-4-3-6-18-10-14/h2-9,11-12H,10H2,1H3;2-6,8-11H,7H2,1H3;1,3-8,10-11H,9H2.
What are the key properties of 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone?
2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone has a molecular weight of 949.02 g/mol, XLogP of 9.02, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-1,3-thiazol-2-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(6-methoxy-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;2-(2-methyl-4-pyridinyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone is sourced from PubChem (CID 123953287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).