1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone

C89H71Cl3F5N17O9S2 — CID 158506063

About 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone

1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone (PubChem CID 158506063) has the molecular formula C89H71Cl3F5N17O9S2 and a molecular weight of 1788.14 g/mol. Its IUPAC name is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone
• PubChem CID: 158506063
• Molecular Formula: C89H71Cl3F5N17O9S2
• Molecular Weight: 1788.14 g/mol
• Exact Mass: 1785.40
• IUPAC Name: 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone
• SMILES: CC(F)(F)c1csc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1.COc1cccc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1.Cc1cccc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)n1.Cc1cncc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1nc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)sc1F
• InChI: InChI=1S/2C19H17ClN4O.C18H14ClN3O3.C17H12F3N3O2S.C16H11F2N3O2S/c1-13-3-14(9-21-8-13)4-19(25)15-5-16(20)7-17(6-15)24(2)18-10-22-12-23-11-18;1-13-4-3-5-16(23-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18;1-24-18-4-2-3-14(22-18)8-17(23)12-5-13(19)7-15(6-12)25-16-9-20-11-21-10-16;1-17(19,20)15-8-26-16(23-15)5-14(24)10-2-11(18)4-12(3-10)25-13-6-21-9-22-7-13;1-9-16(18)24-15(21-9)5-14(22)10-2-11(17)4-12(3-10)23-13-6-19-8-20-7-13/h3,5-12H,4H2,1-2H3;3-8,10-12H,9H2,1-2H3;2-7,9-11H,8H2,1H3;2-4,6-9H,5H2,1H3;2-4,6-8H,5H2,1H3
• InChIKey: HKMBXVRBQJZSMU-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 322.10 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.14
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone?

The IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone (CID 158506063) is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone.

What is the SMILES notation for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone?

The canonical SMILES for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone is CC(F)(F)c1csc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1.COc1cccc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)n1.Cc1cccc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)n1.Cc1cncc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1nc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)sc1F.

What is the InChIKey of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone?

The InChIKey is HKMBXVRBQJZSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17ClN4O.C18H14ClN3O3.C17H12F3N3O2S.C16H11F2N3O2S/c1-13-3-14(9-21-8-13)4-19(25)15-5-16(20)7-17(6-15)24(2)18-10-22-12-23-11-18;1-13-4-3-5-16(23-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18;1-24-18-4-2-3-14(22-18)8-17(23)12-5-13(19)7-15(6-12)25-16-9-20-11-21-10-16;1-17(19,20)15-8-26-16(23-15)5-14(24)10-2-11(18)4-12(3-10)25-13-6-21-9-22-7-13;1-9-16(18)24-15(21-9)5-14(22)10-2-11(17)4-12(3-10)23-13-6-19-8-20-7-13/h3,5-12H,4H2,1-2H3;3-8,10-12H,9H2,1-2H3;2-7,9-11H,8H2,1H3;2-4,6-9H,5H2,1H3;2-4,6-8H,5H2,1H3.

What are the key properties of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone?

1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone has a molecular weight of 1788.14 g/mol, XLogP of 19.94, 27 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(6-methyl-2-pyridinyl)ethanone;1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-(6-methoxy-2-pyridinyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-(5-fluoro-4-methyl-1,3-thiazol-2-yl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone is sourced from PubChem (CID 158506063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).