2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine

C26H23N7OS2 — CID 140999701

About 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine

2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine (PubChem CID 140999701) has the molecular formula C26H23N7OS2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine
• PubChem CID: 140999701
• Molecular Formula: C26H23N7OS2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine
• SMILES: c1cnc(C2(c3ccn[nH]3)N(c3ccco3)C(c3cccs3)=C(c3ccc[nH]3)N2C2CCCS2)nc1
• InChI: InChI=1S/C26H23N7OS2/c1-6-18(27-11-1)23-24(19-7-3-16-35-19)32(21-8-2-15-34-21)26(20-10-14-30-31-20,25-28-12-5-13-29-25)33(23)22-9-4-17-36-22/h1-3,5-8,10-16,22,27H,4,9,17H2,(H,30,31)
• InChIKey: AZDBCOLOIUNFFE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 89.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine?

The IUPAC name of 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine (CID 140999701) is 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine.

What is the SMILES notation for 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine?

The canonical SMILES for 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine is c1cnc(C2(c3ccn[nH]3)N(c3ccco3)C(c3cccs3)=C(c3ccc[nH]3)N2C2CCCS2)nc1.

What is the InChIKey of 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine?

The InChIKey is AZDBCOLOIUNFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7OS2/c1-6-18(27-11-1)23-24(19-7-3-16-35-19)32(21-8-2-15-34-21)26(20-10-14-30-31-20,25-28-12-5-13-29-25)33(23)22-9-4-17-36-22/h1-3,5-8,10-16,22,27H,4,9,17H2,(H,30,31).

What are the key properties of 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine?

2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine has a molecular weight of 513.65 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(furan-2-yl)-2-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-3-(thiolan-2-yl)-5-thiophen-2-ylimidazol-2-yl]pyrimidine is sourced from PubChem (CID 140999701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).