N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide

C32H35N5O3 — CID 171626260

About N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide

N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide (PubChem CID 171626260) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide
• PubChem CID: 171626260
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide
• SMILES: CC(C)C(=O)N1C(C)CN(Cc2ccccc2-c2cncnc2)CC1C(=O)NCc1ccc(-c2ccco2)cc1
• InChI: InChI=1S/C32H35N5O3/c1-22(2)32(39)37-23(3)18-36(19-26-7-4-5-8-28(26)27-16-33-21-34-17-27)20-29(37)31(38)35-15-24-10-12-25(13-11-24)30-9-6-14-40-30/h4-14,16-17,21-23,29H,15,18-20H2,1-3H3,(H,35,38)
• InChIKey: BLHJOERAEPLAOO-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide?

The IUPAC name of N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide (CID 171626260) is N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide.

What is the SMILES notation for N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide?

The canonical SMILES for N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide is CC(C)C(=O)N1C(C)CN(Cc2ccccc2-c2cncnc2)CC1C(=O)NCc1ccc(-c2ccco2)cc1.

What is the InChIKey of N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide?

The InChIKey is BLHJOERAEPLAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-22(2)32(39)37-23(3)18-36(19-26-7-4-5-8-28(26)27-16-33-21-34-17-27)20-29(37)31(38)35-15-24-10-12-25(13-11-24)30-9-6-14-40-30/h4-14,16-17,21-23,29H,15,18-20H2,1-3H3,(H,35,38).

What are the key properties of N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide?

N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 171626260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).