1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one

C₃₂H₃₁F₃N₄O₃ — CID 159344321

About 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one

1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 159344321) has the molecular formula C₃₂H₃₁F₃N₄O₃ and a molecular weight of 576.62 g/mol. Its IUPAC name is 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
• PubChem CID: 159344321
• Molecular Formula: C₃₂H₃₁F₃N₄O₃
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.23
• IUPAC Name: 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
• SMILES: CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1OC
• InChI: InChI=1S/C32H31F3N4O3/c1-5-28(41)27-19-24(8-11-29(27)42-4)37-31-36-13-12-30(38-31)39(3)25-9-6-21(7-10-25)17-26(40)18-22-14-20(2)15-23(16-22)32(33,34)35/h6-16,19H,5,17-18H2,1-4H3,(H,36,37,38)
• InChIKey: UREOUWFEWNDXPF-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?

The IUPAC name of 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one (CID 159344321) is 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one.

What is the SMILES notation for 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?

The canonical SMILES for 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one is CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(C)cc(C(F)(F)F)c4)cc3)n2)ccc1OC.

What is the InChIKey of 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?

The InChIKey is UREOUWFEWNDXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O3/c1-5-28(41)27-19-24(8-11-29(27)42-4)37-31-36-13-12-30(38-31)39(3)25-9-6-21(7-10-25)17-26(40)18-22-14-20(2)15-23(16-22)32(33,34)35/h6-16,19H,5,17-18H2,1-4H3,(H,36,37,38).

What are the key properties of 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one?

1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 576.62 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 159344321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159344321 — identifiers, structure, computed properties (public domain)

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