4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole

C26H18N14OS2 — CID 141014228

About 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole

4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole (PubChem CID 141014228) has the molecular formula C26H18N14OS2 and a molecular weight of 606.66 g/mol. Its IUPAC name is 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole
• PubChem CID: 141014228
• Molecular Formula: C26H18N14OS2
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.12
• IUPAC Name: 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole
• SMILES: c1ccc(C2C(c3conn3)=C(c3csnn3)N(c3cn[nH]n3)C(c3cccnn3)(c3ccsn3)N2c2ccc[nH]2)nc1
• InChI: InChI=1S/C26H18N14OS2/c1-2-9-27-16(5-1)24-23(17-14-41-37-31-17)25(18-15-43-38-32-18)40(22-13-30-36-34-22)26(20-8-12-42-35-20,19-6-3-11-29-33-19)39(24)21-7-4-10-28-21/h1-15,24,28H,(H,30,34,36)
• InChIKey: XYVYLNPVIPYLGN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 180.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole?

The IUPAC name of 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole (CID 141014228) is 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole.

What is the SMILES notation for 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole?

The canonical SMILES for 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole is c1ccc(C2C(c3conn3)=C(c3csnn3)N(c3cn[nH]n3)C(c3cccnn3)(c3ccsn3)N2c2ccc[nH]2)nc1.

What is the InChIKey of 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole?

The InChIKey is XYVYLNPVIPYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N14OS2/c1-2-9-27-16(5-1)24-23(17-14-41-37-31-17)25(18-15-43-38-32-18)40(22-13-30-36-34-22)26(20-8-12-42-35-20,19-6-3-11-29-33-19)39(24)21-7-4-10-28-21/h1-15,24,28H,(H,30,34,36).

What are the key properties of 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole?

4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole has a molecular weight of 606.66 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole is sourced from PubChem (CID 141014228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).