7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline

C22H22N6 — CID 163821432

About 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline

7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline (PubChem CID 163821432) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline.

Molecular Properties

• Compound Name: 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline
• PubChem CID: 163821432
• Molecular Formula: C22H22N6
• Molecular Weight: 370.46 g/mol
• Exact Mass: 370.19
• IUPAC Name: 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline
• SMILES: C=C(c1ccc2ccncc2c1)N1CCCC(c2cc(C)nc3ncnn23)C1
• InChI: InChI=1S/C22H22N6/c1-15-10-21(28-22(26-15)24-14-25-28)19-4-3-9-27(13-19)16(2)18-6-5-17-7-8-23-12-20(17)11-18/h5-8,10-12,14,19H,2-4,9,13H2,1H3
• InChIKey: NVTQDNFNORPNFI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 59.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.46
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline?

The IUPAC name of 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline (CID 163821432) is 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline.

What is the SMILES notation for 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline?

The canonical SMILES for 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline is C=C(c1ccc2ccncc2c1)N1CCCC(c2cc(C)nc3ncnn23)C1.

What is the InChIKey of 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline?

The InChIKey is NVTQDNFNORPNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c1-15-10-21(28-22(26-15)24-14-25-28)19-4-3-9-27(13-19)16(2)18-6-5-17-7-8-23-12-20(17)11-18/h5-8,10-12,14,19H,2-4,9,13H2,1H3.

What are the key properties of 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline?

7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline has a molecular weight of 370.46 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]ethenyl]isoquinoline is sourced from PubChem (CID 163821432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).