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

C29H32N6O2S — CID 42825115

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

5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide (PubChem CID 42825115) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
• PubChem CID: 42825115
• Molecular Formula: C29H32N6O2S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.23
• IUPAC Name: 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
• SMILES: Cc1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)o2)n1
• InChI: InChI=1S/C29H32N6O2S/c1-22-19-27(35-17-15-34(16-18-35)20-23-7-3-2-4-8-23)33-29(32-22)38-21-25-10-11-26(37-25)28(36)31-14-12-24-9-5-6-13-30-24/h2-11,13,19H,12,14-18,20-21H2,1H3,(H,31,36)
• InChIKey: GWPBZWHUDFEAIZ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	4.36
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-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide?

The IUPAC name of 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide (CID 42825115) is 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide is Cc1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)o2)n1.

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

The InChIKey is GWPBZWHUDFEAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-22-19-27(35-17-15-34(16-18-35)20-23-7-3-2-4-8-23)33-29(32-22)38-21-25-10-11-26(37-25)28(36)31-14-12-24-9-5-6-13-30-24/h2-11,13,19H,12,14-18,20-21H2,1H3,(H,31,36).

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

5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 4.36, 10 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-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 42825115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).