(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid

C21H25N5O3 — CID 59511367

IUPAC(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C21H25N5O3/c27-19(15-24-9-6-17(14-24)21(28)29)26-12-10-25(11-13-26)18-4-2-16(3-5-18)20-22-7-1-8-23-20/h1-5,7-8,17H,6,9-15H2,(H,28,29)/t17-/m1/s1
InChIKeyMTXATRUNRREDAL-QGZVFWFLSA-N
MW395.46 g/mol
LogP1.20
Rot. Bonds5

About (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid

(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 59511367) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID59511367
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C21H25N5O3/c27-19(15-24-9-6-17(14-24)21(28)29)26-12-10-25(11-13-26)18-4-2-16(3-5-18)20-22-7-1-8-23-20/h1-5,7-8,17H,6,9-15H2,(H,28,29)/t17-/m1/s1
InChIKeyMTXATRUNRREDAL-QGZVFWFLSA-N
XLogP1.20
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-(4-Ethylphenyl)-3-(4-(pyridin-2-yl)piperazin-1-yl)pyrrolidine-2,5-dione
CID 3699732
N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 53474010
N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 53474011
N-methyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 53474095
(2S)-1-N-[4-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 166632264
1-Phenethyl-3-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidine-2,5-dione
CID 402977
1-(2,3-Dihydroindol-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2351747
N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyrimidine-2-carboxamide
CID 118521945
2,3-Piperazinedione, 1-(phenylmethyl)-4-((4-(2-pyrimidinylamino)phenyl)methyl)-
CID 3060247
2,3-Piperazinedione, 1-phenyl-4-(p-(2-pyrimidinylamino)benzyl)-
CID 3060248
2,3-Piperazinedione, 1-hexyl-4-((4-(2-pyrimidinylamino)phenyl)methyl)-
CID 3060250
1-(4-Ethylphenyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 16274316

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid (CID 59511367) is (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MTXATRUNRREDAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5O3/c27-19(15-24-9-6-17(14-24)21(28)29)26-12-10-25(11-13-26)18-4-2-16(3-5-18)20-22-7-1-8-23-20/h1-5,7-8,17H,6,9-15H2,(H,28,29)/t17-/m1/s1.
What are the key properties of (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59511367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).