1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione

C22H19N7O3 — CID 71716706

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(-n2cccn2)c2cncnc12
InChIInChI=1S/C22H19N7O3/c30-20(17-14-28(29-8-4-7-25-29)18-13-23-15-24-19(17)18)22(32)27-11-9-26(10-12-27)21(31)16-5-2-1-3-6-16/h1-8,13-15H,9-12H2
InChIKeyFXXXIMSCVMUAJI-UHFFFAOYSA-N
MW429.44 g/mol
LogP1.11
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (PubChem CID 71716706) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
PubChem CID71716706
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(-n2cccn2)c2cncnc12
InChIInChI=1S/C22H19N7O3/c30-20(17-14-28(29-8-4-7-25-29)18-13-23-15-24-19(17)18)22(32)27-11-9-26(10-12-27)21(31)16-5-2-1-3-6-16/h1-8,13-15H,9-12H2
InChIKeyFXXXIMSCVMUAJI-UHFFFAOYSA-N
XLogP1.11
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (CID 71716706) is 1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(-n2cccn2)c2cncnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The InChIKey is FXXXIMSCVMUAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c30-20(17-14-28(29-8-4-7-25-29)18-13-23-15-24-19(17)18)22(32)27-11-9-26(10-12-27)21(31)16-5-2-1-3-6-16/h1-8,13-15H,9-12H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione has a molecular weight of 429.44 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(5-pyrazol-1-ylpyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is sourced from PubChem (CID 71716706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).