1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone

C25H26N8O2 — CID 167370408

About 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone

1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 167370408) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 167370408
• Molecular Formula: C25H26N8O2
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone
• SMILES: COc1cncc(-c2cc(Nc3cccc(-n4cnnc4)c3)nc(C3CCCN(C(C)=O)C3)n2)c1
• InChI: InChI=1S/C25H26N8O2/c1-17(34)32-8-4-5-18(14-32)25-30-23(19-9-22(35-2)13-26-12-19)11-24(31-25)29-20-6-3-7-21(10-20)33-15-27-28-16-33/h3,6-7,9-13,15-16,18H,4-5,8,14H2,1-2H3,(H,29,30,31)
• InChIKey: CLHJFXSUGJXISS-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 167370408) is 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone is COc1cncc(-c2cc(Nc3cccc(-n4cnnc4)c3)nc(C3CCCN(C(C)=O)C3)n2)c1.

What is the InChIKey of 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone?

The InChIKey is CLHJFXSUGJXISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-17(34)32-8-4-5-18(14-32)25-30-23(19-9-22(35-2)13-26-12-19)11-24(31-25)29-20-6-3-7-21(10-20)33-15-27-28-16-33/h3,6-7,9-13,15-16,18H,4-5,8,14H2,1-2H3,(H,29,30,31).

What are the key properties of 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone?

1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 470.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(5-methoxy-3-pyridinyl)-6-[3-(1,2,4-triazol-4-yl)anilino]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167370408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).