1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one

C26H30N8O2 — CID 166799134

About 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (PubChem CID 166799134) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• PubChem CID: 166799134
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ccc(C(C)NC)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C26H30N8O2/c1-6-22(35)19-14-29-24(32-23-11-10-17(13-28-23)16(2)27-3)12-21(19)31-20-9-7-8-18(25(20)36-5)26-30-15-34(4)33-26/h7-16,27H,6H2,1-5H3,(H2,28,29,31,32)
• InChIKey: CSNFYRYKNZATGN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (CID 166799134) is 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(C(C)NC)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

The InChIKey is CSNFYRYKNZATGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-6-22(35)19-14-29-24(32-23-11-10-17(13-28-23)16(2)27-3)12-21(19)31-20-9-7-8-18(25(20)36-5)26-30-15-34(4)33-26/h7-16,27H,6H2,1-5H3,(H2,28,29,31,32).

What are the key properties of 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one?

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 486.58 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-[1-(methylamino)ethyl]-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).