2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone

C35H31N7O3S — CID 123307977

IUPAC2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCc1cccc(CC(=O)c2cc(Oc3cccnc3)ccn2)c1.Cc1csc(CC(=O)c2cc(N(C)c3cncnc3)ccn2)n1
InChIInChI=1S/C19H16N2O2.C16H15N5OS/c1-14-4-2-5-15(10-14)11-19(22)18-12-16(7-9-21-18)23-17-6-3-8-20-13-17;1-11-9-23-16(20-11)6-15(22)14-5-12(3-4-19-14)21(2)13-7-17-10-18-8-13/h2-10,12-13H,11H2,1H3;3-5,7-10H,6H2,1-2H3
InChIKeyZDSYLPNMYQNJMY-UHFFFAOYSA-N
MW629.75 g/mol
LogP6.83
Rot. Bonds10

About 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone

2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone (PubChem CID 123307977) has the molecular formula C35H31N7O3S and a molecular weight of 629.75 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
PubChem CID123307977
Molecular FormulaC35H31N7O3S
Molecular Weight629.75 g/mol
Exact Mass629.22
IUPAC Name2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCc1cccc(CC(=O)c2cc(Oc3cccnc3)ccn2)c1.Cc1csc(CC(=O)c2cc(N(C)c3cncnc3)ccn2)n1
InChIInChI=1S/C19H16N2O2.C16H15N5OS/c1-14-4-2-5-15(10-14)11-19(22)18-12-16(7-9-21-18)23-17-6-3-8-20-13-17;1-11-9-23-16(20-11)6-15(22)14-5-12(3-4-19-14)21(2)13-7-17-10-18-8-13/h2-10,12-13H,11H2,1H3;3-5,7-10H,6H2,1-2H3
InChIKeyZDSYLPNMYQNJMY-UHFFFAOYSA-N
XLogP6.83
TPSA123.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone (CID 123307977) is 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone is Cc1cccc(CC(=O)c2cc(Oc3cccnc3)ccn2)c1.Cc1csc(CC(=O)c2cc(N(C)c3cncnc3)ccn2)n1.
What is the InChIKey of 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is ZDSYLPNMYQNJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2.C16H15N5OS/c1-14-4-2-5-15(10-14)11-19(22)18-12-16(7-9-21-18)23-17-6-3-8-20-13-17;1-11-9-23-16(20-11)6-15(22)14-5-12(3-4-19-14)21(2)13-7-17-10-18-8-13/h2-10,12-13H,11H2,1H3;3-5,7-10H,6H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 629.75 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;1-[4-[methyl(pyrimidin-5-yl)amino]-2-pyridinyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 123307977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).