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

C21H18N8O3 — CID 25024499

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-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(-n3cncn3)ncnc12
InChIInChI=1S/C21H18N8O3/c30-18(15-10-23-17-16(15)24-12-25-19(17)29-13-22-11-26-29)21(32)28-8-6-27(7-9-28)20(31)14-4-2-1-3-5-14/h1-5,10-13,23H,6-9H2
InChIKeyXSJMPFCIZCKWDR-UHFFFAOYSA-N
MW430.43 g/mol
LogP0.71
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (PubChem CID 25024499) has the molecular formula C21H18N8O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
PubChem CID25024499
Molecular FormulaC21H18N8O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-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(-n3cncn3)ncnc12
InChIInChI=1S/C21H18N8O3/c30-18(15-10-23-17-16(15)24-12-25-19(17)29-13-22-11-26-29)21(32)28-8-6-27(7-9-28)20(31)14-4-2-1-3-5-14/h1-5,10-13,23H,6-9H2
InChIKeyXSJMPFCIZCKWDR-UHFFFAOYSA-N
XLogP0.71
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 50.71
H-Bond Donors ≤ 51
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-[4-(1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (CID 25024499) is 1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-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(-n3cncn3)ncnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The InChIKey is XSJMPFCIZCKWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O3/c30-18(15-10-23-17-16(15)24-12-25-19(17)29-13-22-11-26-29)21(32)28-8-6-27(7-9-28)20(31)14-4-2-1-3-5-14/h1-5,10-13,23H,6-9H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione has a molecular weight of 430.43 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 25024499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).