5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide

C29H35N7O4 — CID 71234302

About 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide

5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide (PubChem CID 71234302) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
• PubChem CID: 71234302
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCN(c3ncncc3C)CC2)o1
• InChI: InChI=1S/C29H35N7O4/c1-20-18-30-19-32-27(20)36-15-13-34(14-16-36)24-8-7-22(17-23(24)33-29(39)25-9-6-21(2)40-25)28(38)31-10-4-12-35-11-3-5-26(35)37/h6-9,17-19H,3-5,10-16H2,1-2H3,(H,31,38)(H,33,39)
• InChIKey: JDOMJYPWOLSYKX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 123.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide (CID 71234302) is 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide is Cc1ccc(C(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCN(c3ncncc3C)CC2)o1.

What is the InChIKey of 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

The InChIKey is JDOMJYPWOLSYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-20-18-30-19-32-27(20)36-15-13-34(14-16-36)24-8-7-22(17-23(24)33-29(39)25-9-6-21(2)40-25)28(38)31-10-4-12-35-11-3-5-26(35)37/h6-9,17-19H,3-5,10-16H2,1-2H3,(H,31,38)(H,33,39).

What are the key properties of 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide?

5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[2-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 71234302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).