1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone

C26H31N5O2 — CID 92556138

About 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone

1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone (PubChem CID 92556138) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
• PubChem CID: 92556138
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
• SMILES: COc1ccc(C)cc1CC(=O)N1CCC(c2cc(N(C)C)nc(-c3cccnc3)n2)CC1
• InChI: InChI=1S/C26H31N5O2/c1-18-7-8-23(33-4)21(14-18)15-25(32)31-12-9-19(10-13-31)22-16-24(30(2)3)29-26(28-22)20-6-5-11-27-17-20/h5-8,11,14,16-17,19H,9-10,12-13,15H2,1-4H3
• InChIKey: NERFGBVLCYARKP-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?

The IUPAC name of 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone (CID 92556138) is 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone.

What is the SMILES notation for 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?

The canonical SMILES for 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone is COc1ccc(C)cc1CC(=O)N1CCC(c2cc(N(C)C)nc(-c3cccnc3)n2)CC1.

What is the InChIKey of 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?

The InChIKey is NERFGBVLCYARKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18-7-8-23(33-4)21(14-18)15-25(32)31-12-9-19(10-13-31)22-16-24(30(2)3)29-26(28-22)20-6-5-11-27-17-20/h5-8,11,14,16-17,19H,9-10,12-13,15H2,1-4H3.

What are the key properties of 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?

1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone has a molecular weight of 445.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 92556138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).