2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C30H27FN6O2 — CID 46076442

About 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 46076442) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 46076442
• Molecular Formula: C30H27FN6O2
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.22
• IUPAC Name: 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: Cc1ccc(Cc2nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)c3c(-c4cccnc4)noc3n2)cc1
• InChI: InChI=1S/C30H27FN6O2/c1-20-4-6-21(7-5-20)17-25-33-29(27-28(35-39-30(27)34-25)23-3-2-12-32-19-23)37-15-13-36(14-16-37)26(38)18-22-8-10-24(31)11-9-22/h2-12,19H,13-18H2,1H3
• InChIKey: GGCGLTDVVAYUNZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 88.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 46076442) is 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccc(Cc2nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)c3c(-c4cccnc4)noc3n2)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is GGCGLTDVVAYUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O2/c1-20-4-6-21(7-5-20)17-25-33-29(27-28(35-39-30(27)34-25)23-3-2-12-32-19-23)37-15-13-36(14-16-37)26(38)18-22-8-10-24(31)11-9-22/h2-12,19H,13-18H2,1H3.

What are the key properties of 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 522.58 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[4-[6-[(4-methylphenyl)methyl]-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46076442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).