[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C28H25N7O2 — CID 41244926

About [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 41244926) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
• PubChem CID: 41244926
• Molecular Formula: C28H25N7O2
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.21
• IUPAC Name: [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
• SMILES: COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(-c6ccccc6)cc5)CC4)ncnc32)c1
• InChI: InChI=1S/C28H25N7O2/c1-37-24-9-5-8-23(18-24)35-27-25(31-32-35)26(29-19-30-27)33-14-16-34(17-15-33)28(36)22-12-10-21(11-13-22)20-6-3-2-4-7-20/h2-13,18-19H,14-17H2,1H3
• InChIKey: IEPBCVJCJPXLQT-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

The IUPAC name of [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 41244926) is [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

What is the SMILES notation for [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

The canonical SMILES for [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(-c6ccccc6)cc5)CC4)ncnc32)c1.

What is the InChIKey of [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

The InChIKey is IEPBCVJCJPXLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-37-24-9-5-8-23(18-24)35-27-25(31-32-35)26(29-19-30-27)33-14-16-34(17-15-33)28(36)22-12-10-21(11-13-22)20-6-3-2-4-7-20/h2-13,18-19H,14-17H2,1H3.

What are the key properties of [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 491.56 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 41244926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).