1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione

C23H19N7O3 — CID 59729297

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccnnc3)ncnc12
InChIInChI=1S/C23H19N7O3/c31-21(17-13-24-20-18(25-14-26-19(17)20)16-6-7-27-28-12-16)23(33)30-10-8-29(9-11-30)22(32)15-4-2-1-3-5-15/h1-7,12-14,24H,8-11H2
InChIKeyYPUOLCYFJTXMKW-UHFFFAOYSA-N
MW441.45 g/mol
LogP1.58
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (PubChem CID 59729297) has the molecular formula C23H19N7O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
PubChem CID59729297
Molecular FormulaC23H19N7O3
Molecular Weight441.45 g/mol
Exact Mass441.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccnnc3)ncnc12
InChIInChI=1S/C23H19N7O3/c31-21(17-13-24-20-18(25-14-26-19(17)20)16-6-7-27-28-12-16)23(33)30-10-8-29(9-11-30)22(32)15-4-2-1-3-5-15/h1-7,12-14,24H,8-11H2
InChIKeyYPUOLCYFJTXMKW-UHFFFAOYSA-N
XLogP1.58
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 51.58
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 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (CID 59729297) is 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ccnnc3)ncnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The InChIKey is YPUOLCYFJTXMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O3/c31-21(17-13-24-20-18(25-14-26-19(17)20)16-6-7-27-28-12-16)23(33)30-10-8-29(9-11-30)22(32)15-4-2-1-3-5-15/h1-7,12-14,24H,8-11H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione has a molecular weight of 441.45 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridazin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is sourced from PubChem (CID 59729297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).