(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid

C25H27N5O3 — CID 67526097

IUPAC(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ncccn4)cc3)cc2)CCN1C(=O)O
InChIInChI=1S/C25H27N5O3/c1-18-16-29(14-15-30(18)25(32)33)17-19-4-10-22(11-5-19)28(2)24(31)21-8-6-20(7-9-21)23-26-12-3-13-27-23/h3-13,18H,14-17H2,1-2H3,(H,32,33)/t18-/m0/s1
InChIKeyOXBBQCCFUYLASM-SFHVURJKSA-N
MW445.52 g/mol
LogP3.60
Rot. Bonds5

About (2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid

(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 67526097) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID67526097
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ncccn4)cc3)cc2)CCN1C(=O)O
InChIInChI=1S/C25H27N5O3/c1-18-16-29(14-15-30(18)25(32)33)17-19-4-10-22(11-5-19)28(2)24(31)21-8-6-20(7-9-21)23-26-12-3-13-27-23/h3-13,18H,14-17H2,1-2H3,(H,32,33)/t18-/m0/s1
InChIKeyOXBBQCCFUYLASM-SFHVURJKSA-N
XLogP3.60
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid (CID 67526097) is (2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ncccn4)cc3)cc2)CCN1C(=O)O.
What is the InChIKey of (2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is OXBBQCCFUYLASM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-16-29(14-15-30(18)25(32)33)17-19-4-10-22(11-5-19)28(2)24(31)21-8-6-20(7-9-21)23-26-12-3-13-27-23/h3-13,18H,14-17H2,1-2H3,(H,32,33)/t18-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid?
(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67526097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).