ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C23H39N7O2 — CID 46097471

About ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 46097471) has the molecular formula C23H39N7O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• PubChem CID: 46097471
• Molecular Formula: C23H39N7O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.32
• IUPAC Name: ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• SMILES: CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(CCN(C(C)C)C(C)C)CC1
• InChI: InChI=1S/C23H39N7O2/c1-7-32-21(31)9-8-20-19(6)26-23-24-16-25-30(23)22(20)28-13-10-27(11-14-28)12-15-29(17(2)3)18(4)5/h16-18H,7-15H2,1-6H3
• InChIKey: FKSQOVVMBYCMNY-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 79.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The IUPAC name of ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 46097471) is ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

What is the SMILES notation for ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The canonical SMILES for ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(CCN(C(C)C)C(C)C)CC1.

What is the InChIKey of ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The InChIKey is FKSQOVVMBYCMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7O2/c1-7-32-21(31)9-8-20-19(6)26-23-24-16-25-30(23)22(20)28-13-10-27(11-14-28)12-15-29(17(2)3)18(4)5/h16-18H,7-15H2,1-6H3.

What are the key properties of ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 445.61 g/mol, XLogP of 2.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 46097471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).