3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one

C22H20N6O — CID 157430392

About 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one

3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one (PubChem CID 157430392) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one
• PubChem CID: 157430392
• Molecular Formula: C22H20N6O
• Molecular Weight: 384.44 g/mol
• Exact Mass: 384.17
• IUPAC Name: 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one
• SMILES: Cc1cc(-c2ncc(CCC(=O)c3cc(-c4ncccn4)n[nH]3)cc2C)ccn1
• InChI: InChI=1S/C22H20N6O/c1-14-10-16(13-26-21(14)17-6-9-23-15(2)11-17)4-5-20(29)18-12-19(28-27-18)22-24-7-3-8-25-22/h3,6-13H,4-5H2,1-2H3,(H,27,28)
• InChIKey: FBVCEFHGALGPSN-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.44
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one?

The IUPAC name of 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one (CID 157430392) is 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one.

What is the SMILES notation for 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one?

The canonical SMILES for 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one is Cc1cc(-c2ncc(CCC(=O)c3cc(-c4ncccn4)n[nH]3)cc2C)ccn1.

What is the InChIKey of 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one?

The InChIKey is FBVCEFHGALGPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-14-10-16(13-26-21(14)17-6-9-23-15(2)11-17)4-5-20(29)18-12-19(28-27-18)22-24-7-3-8-25-22/h3,6-13H,4-5H2,1-2H3,(H,27,28).

What are the key properties of 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one?

3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one has a molecular weight of 384.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyrimidin-2-yl-1H-pyrazol-5-yl)propan-1-one is sourced from PubChem (CID 157430392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).