2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine

C27H21N17 — CID 141026531

About 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine

2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine (PubChem CID 141026531) has the molecular formula C27H21N17 and a molecular weight of 583.58 g/mol. Its IUPAC name is 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine
• PubChem CID: 141026531
• Molecular Formula: C27H21N17
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.22
• IUPAC Name: 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine
• SMILES: c1cnc(N2C(c3cnccn3)(c3ccn[nH]3)N(c3ccc[nH]3)N(c3ncncn3)C2(c2cccnn2)c2ncc[nH]2)nc1
• InChI: InChI=1S/C27H21N17/c1-4-19(40-38-10-1)27(23-32-14-15-33-23)42(24-34-8-3-9-35-24)26(20-6-11-39-41-20,21-16-28-12-13-30-21)43(22-5-2-7-31-22)44(27)25-36-17-29-18-37-25/h1-18,31H,(H,32,33)(H,39,41)
• InChIKey: KBMCWFXJYVCZBB-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 198.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine?

The IUPAC name of 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine (CID 141026531) is 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine is c1cnc(N2C(c3cnccn3)(c3ccn[nH]3)N(c3ccc[nH]3)N(c3ncncn3)C2(c2cccnn2)c2ncc[nH]2)nc1.

What is the InChIKey of 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine?

The InChIKey is KBMCWFXJYVCZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N17/c1-4-19(40-38-10-1)27(23-32-14-15-33-23)42(24-34-8-3-9-35-24)26(20-6-11-39-41-20,21-16-28-12-13-30-21)43(22-5-2-7-31-22)44(27)25-36-17-29-18-37-25/h1-18,31H,(H,32,33)(H,39,41).

What are the key properties of 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine?

2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine has a molecular weight of 583.58 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-3-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-1,2,4-triazolidin-1-yl]-1,3,5-triazine is sourced from PubChem (CID 141026531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).