2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone

C22H24N6O2 — CID 95837849

About 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 95837849) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 95837849
• Molecular Formula: C22H24N6O2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.20
• IUPAC Name: 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
• SMILES: COc1ccc(CC(=O)N2CCC[C@H](c3ccnc(Nc4ncccn4)n3)C2)cc1
• InChI: InChI=1S/C22H24N6O2/c1-30-18-7-5-16(6-8-18)14-20(29)28-13-2-4-17(15-28)19-9-12-25-22(26-19)27-21-23-10-3-11-24-21/h3,5-12,17H,2,4,13-15H2,1H3,(H,23,24,25,26,27)/t17-/m0/s1
• InChIKey: OCWYRFXNLKWJEY-KRWDZBQOSA-N
• XLogP: 2.97
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 95837849) is 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC[C@H](c3ccnc(Nc4ncccn4)n3)C2)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?

The InChIKey is OCWYRFXNLKWJEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-30-18-7-5-16(6-8-18)14-20(29)28-13-2-4-17(15-28)19-9-12-25-22(26-19)27-21-23-10-3-11-24-21/h3,5-12,17H,2,4,13-15H2,1H3,(H,23,24,25,26,27)/t17-/m0/s1.

What are the key properties of 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?

2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 404.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95837849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).