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

C₅₈H₅₁Cl₃F₂N₁₂O₃ — CID 158713578

About 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)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-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone (PubChem CID 158713578) has the molecular formula C₅₈H₅₁Cl₃F₂N₁₂O₃ and a molecular weight of 1108.48 g/mol. Its IUPAC name is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone
• PubChem CID: 158713578
• Molecular Formula: C₅₈H₅₁Cl₃F₂N₁₂O₃
• Molecular Weight: 1108.48 g/mol
• Exact Mass: 1106.32
• IUPAC Name: 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone
• SMILES: CN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1.Cc1ccnc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)c1
• InChI: InChI=1S/C20H17ClF2N4O.2C19H17ClN4O/c1-20(22,23)14-3-4-16(26-9-14)8-19(28)13-5-15(21)7-17(6-13)27(2)18-10-24-12-25-11-18;1-13-3-14(9-21-8-13)4-19(25)15-5-16(20)7-17(6-15)24(2)18-10-22-12-23-11-18;1-13-3-4-23-16(5-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18/h3-7,9-12H,8H2,1-2H3;3,5-12H,4H2,1-2H3;3-8,10-12H,9H2,1-2H3
• InChIKey: IJAJZMYDVHQDKN-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 176.94 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.48
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone (CID 158713578) is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone.

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

The canonical SMILES for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone is CN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1.Cc1ccnc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)c1.Cc1cncc(CC(=O)c2cc(Cl)cc(N(C)c3cncnc3)c2)c1.

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

The InChIKey is IJAJZMYDVHQDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O.2C19H17ClN4O/c1-20(22,23)14-3-4-16(26-9-14)8-19(28)13-5-15(21)7-17(6-13)27(2)18-10-24-12-25-11-18;1-13-3-14(9-21-8-13)4-19(25)15-5-16(20)7-17(6-15)24(2)18-10-22-12-23-11-18;1-13-3-4-23-16(5-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18/h3-7,9-12H,8H2,1-2H3;3,5-12H,4H2,1-2H3;3-8,10-12H,9H2,1-2H3.

What are the key properties of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)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-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone has a molecular weight of 1108.48 g/mol, XLogP of 12.88, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone;1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(5-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 158713578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158713578 — identifiers, structure, computed properties (public domain)

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