3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole

C29H22N12OS — CID 141079057

About 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole

3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole (PubChem CID 141079057) has the molecular formula C29H22N12OS and a molecular weight of 586.65 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole
• PubChem CID: 141079057
• Molecular Formula: C29H22N12OS
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.18
• IUPAC Name: 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole
• SMILES: c1ccc(C2C(c3ccon3)=C(c3ccsn3)N(c3ccn[nH]3)C(c3cnccn3)(c3ncc[nH]3)N2c2ccc[nH]2)nc1
• InChI: InChI=1S/C29H22N12OS/c1-2-9-31-20(4-1)26-25(19-7-16-42-38-19)27(21-8-17-43-39-21)41(24-6-11-36-37-24)29(28-34-14-15-35-28,22-18-30-12-13-32-22)40(26)23-5-3-10-33-23/h1-18,26,33H,(H,34,35)(H,36,37)
• InChIKey: FSDXDVTYDPJJMR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 157.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole?

The IUPAC name of 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole (CID 141079057) is 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole.

What is the SMILES notation for 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole?

The canonical SMILES for 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole is c1ccc(C2C(c3ccon3)=C(c3ccsn3)N(c3ccn[nH]3)C(c3cnccn3)(c3ncc[nH]3)N2c2ccc[nH]2)nc1.

What is the InChIKey of 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole?

The InChIKey is FSDXDVTYDPJJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N12OS/c1-2-9-31-20(4-1)26-25(19-7-16-42-38-19)27(21-8-17-43-39-21)41(24-6-11-36-37-24)29(28-34-14-15-35-28,22-18-30-12-13-32-22)40(26)23-5-3-10-33-23/h1-18,26,33H,(H,34,35)(H,36,37).

What are the key properties of 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole?

3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole has a molecular weight of 586.65 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole is sourced from PubChem (CID 141079057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).