2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid

C22H22ClN5O4 — CID 89382308

IUPAC2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cn2c(C(=O)C(=O)O)ncc2nc1Cl
InChIInChI=1S/C22H22ClN5O4/c1-13-10-27(14(2)9-26(13)11-15-6-4-3-5-7-15)21(30)16-12-28-17(25-19(16)23)8-24-20(28)18(29)22(31)32/h3-8,12-14H,9-11H2,1-2H3,(H,31,32)/t13-,14+/m0/s1
InChIKeyMSPAUOMFZOCUDQ-UONOGXRCSA-N
MW455.90 g/mol
LogP2.38
Rot. Bonds5

About 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid

2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid (PubChem CID 89382308) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid
PubChem CID89382308
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cn2c(C(=O)C(=O)O)ncc2nc1Cl
InChIInChI=1S/C22H22ClN5O4/c1-13-10-27(14(2)9-26(13)11-15-6-4-3-5-7-15)21(30)16-12-28-17(25-19(16)23)8-24-20(28)18(29)22(31)32/h3-8,12-14H,9-11H2,1-2H3,(H,31,32)/t13-,14+/m0/s1
InChIKeyMSPAUOMFZOCUDQ-UONOGXRCSA-N
XLogP2.38
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid (CID 89382308) is 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid is C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cn2c(C(=O)C(=O)O)ncc2nc1Cl.
What is the InChIKey of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid?
The InChIKey is MSPAUOMFZOCUDQ-UONOGXRCSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-13-10-27(14(2)9-26(13)11-15-6-4-3-5-7-15)21(30)16-12-28-17(25-19(16)23)8-24-20(28)18(29)22(31)32/h3-8,12-14H,9-11H2,1-2H3,(H,31,32)/t13-,14+/m0/s1.
What are the key properties of 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid?
2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid has a molecular weight of 455.90 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid is sourced from PubChem (CID 89382308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).