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

C32H35N5O3 — CID 171626260

IUPACN-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C)CN(Cc2ccccc2-c2cncnc2)CC1C(=O)NCc1ccc(-c2ccco2)cc1
InChIInChI=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)
InChIKeyBLHJOERAEPLAOO-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.78
Rot. Bonds8

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 NameN-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide
PubChem CID171626260
Molecular FormulaC32H35N5O3
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC NameN-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C)CN(Cc2ccccc2-c2cncnc2)CC1C(=O)NCc1ccc(-c2ccco2)cc1
InChIInChI=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)
InChIKeyBLHJOERAEPLAOO-UHFFFAOYSA-N
XLogP4.78
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).