6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile

C23H20N8O2 — CID 162355187

About 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile

6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile (PubChem CID 162355187) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile
• PubChem CID: 162355187
• Molecular Formula: C23H20N8O2
• Molecular Weight: 440.47 g/mol
• Exact Mass: 440.17
• IUPAC Name: 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3ccc(C#N)cn3)ncc2C(C)=O)cccc1-c1ncn(C)n1
• InChI: InChI=1S/C23H20N8O2/c1-14(32)17-12-26-21(29-20-8-7-15(10-24)11-25-20)9-19(17)28-18-6-4-5-16(22(18)33-3)23-27-13-31(2)30-23/h4-9,11-13H,1-3H3,(H2,25,26,28,29)
• InChIKey: MBEKAIOVFFSRPV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.47
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile?

The IUPAC name of 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile (CID 162355187) is 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile is COc1c(Nc2cc(Nc3ccc(C#N)cn3)ncc2C(C)=O)cccc1-c1ncn(C)n1.

What is the InChIKey of 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile?

The InChIKey is MBEKAIOVFFSRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2/c1-14(32)17-12-26-21(29-20-8-7-15(10-24)11-25-20)9-19(17)28-18-6-4-5-16(22(18)33-3)23-27-13-31(2)30-23/h4-9,11-13H,1-3H3,(H2,25,26,28,29).

What are the key properties of 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile?

6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile has a molecular weight of 440.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 162355187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).