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

C28H32N8O3 — CID 170206322

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

1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (PubChem CID 170206322) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• PubChem CID: 170206322
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ccc(OC3CN(C)C3)cn2)cc1N(C)c1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C28H32N8O3/c1-6-24(37)21-14-30-26(32-25-11-10-18(13-29-25)39-19-15-34(2)16-19)12-23(21)36(4)22-9-7-8-20(27(22)38-5)28-31-17-35(3)33-28/h7-14,17,19H,6,15-16H2,1-5H3,(H,29,30,32)
• InChIKey: FSUOCTFAHQNNMZ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one (CID 170206322) is 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one.

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

The canonical SMILES for 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(OC3CN(C)C3)cn2)cc1N(C)c1cccc(-c2ncn(C)n2)c1OC.

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

The InChIKey is FSUOCTFAHQNNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-6-24(37)21-14-30-26(32-25-11-10-18(13-29-25)39-19-15-34(2)16-19)12-23(21)36(4)22-9-7-8-20(27(22)38-5)28-31-17-35(3)33-28/h7-14,17,19H,6,15-16H2,1-5H3,(H,29,30,32).

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

1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one has a molecular weight of 528.62 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(1-methylazetidin-3-yl)oxy-2-pyridinyl]amino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 170206322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).