5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide

C34H34N6O2S — CID 42825016

About 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide

5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide (PubChem CID 42825016) has the molecular formula C34H34N6O2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
• PubChem CID: 42825016
• Molecular Formula: C34H34N6O2S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.25
• IUPAC Name: 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
• SMILES: O=C(NCCc1ccccn1)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(Cc4ccccc4)CC3)n2)o1
• InChI: InChI=1S/C34H34N6O2S/c41-33(36-18-16-28-13-7-8-17-35-28)31-15-14-29(42-31)25-43-34-37-30(27-11-5-2-6-12-27)23-32(38-34)40-21-19-39(20-22-40)24-26-9-3-1-4-10-26/h1-15,17,23H,16,18-22,24-25H2,(H,36,41)
• InChIKey: BALOZISFLXHEOJ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?

The IUPAC name of 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide (CID 42825016) is 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?

The canonical SMILES for 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide is O=C(NCCc1ccccn1)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(Cc4ccccc4)CC3)n2)o1.

What is the InChIKey of 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?

The InChIKey is BALOZISFLXHEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O2S/c41-33(36-18-16-28-13-7-8-17-35-28)31-15-14-29(42-31)25-43-34-37-30(27-11-5-2-6-12-27)23-32(38-34)40-21-19-39(20-22-40)24-26-9-3-1-4-10-26/h1-15,17,23H,16,18-22,24-25H2,(H,36,41).

What are the key properties of 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?

5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide has a molecular weight of 590.75 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 42825016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).