1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one

C26H29N7O2 — CID 16811409

About 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one

1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 16811409) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
• PubChem CID: 16811409
• Molecular Formula: C26H29N7O2
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.24
• IUPAC Name: 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
• SMILES: CCOc1ccc(-n2nnc3c(N4CCN(C(=O)C(CC)c5ccccc5)CC4)ncnc32)cc1
• InChI: InChI=1S/C26H29N7O2/c1-3-22(19-8-6-5-7-9-19)26(34)32-16-14-31(15-17-32)24-23-25(28-18-27-24)33(30-29-23)20-10-12-21(13-11-20)35-4-2/h5-13,18,22H,3-4,14-17H2,1-2H3
• InChIKey: NCHCSPOMIIGHSQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one?

The IUPAC name of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one (CID 16811409) is 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one.

What is the SMILES notation for 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one?

The canonical SMILES for 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one is CCOc1ccc(-n2nnc3c(N4CCN(C(=O)C(CC)c5ccccc5)CC4)ncnc32)cc1.

What is the InChIKey of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one?

The InChIKey is NCHCSPOMIIGHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-3-22(19-8-6-5-7-9-19)26(34)32-16-14-31(15-17-32)24-23-25(28-18-27-24)33(30-29-23)20-10-12-21(13-11-20)35-4-2/h5-13,18,22H,3-4,14-17H2,1-2H3.

What are the key properties of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one?

1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 471.57 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 16811409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).