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

C25H27FN8O2 — CID 166799199

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

1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 166799199) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• PubChem CID: 166799199
• Molecular Formula: C25H27FN8O2
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.22
• IUPAC Name: 1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ncc(CNC)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C25H27FN8O2/c1-5-21(35)17-13-28-22(32-25-18(26)9-15(11-27-2)12-29-25)10-20(17)31-19-8-6-7-16(23(19)36-4)24-30-14-34(3)33-24/h6-10,12-14,27H,5,11H2,1-4H3,(H2,28,29,31,32)
• InChIKey: CIABJJLVQXXOPN-UHFFFAOYSA-N
• XLogP: 4.22
• 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	490.54
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 166799199) is 1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

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

The canonical SMILES for 1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ncc(CNC)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

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

The InChIKey is CIABJJLVQXXOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-5-21(35)17-13-28-22(32-25-18(26)9-15(11-27-2)12-29-25)10-20(17)31-19-8-6-7-16(23(19)36-4)24-30-14-34(3)33-24/h6-10,12-14,27H,5,11H2,1-4H3,(H2,28,29,31,32).

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

1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 490.54 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3-fluoro-5-(methylaminomethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).