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

C21H21N5O4 — CID 25024123

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESCCOc1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C21H21N5O4/c1-2-30-19-17-16(23-13-24-19)15(12-22-17)18(27)21(29)26-10-8-25(9-11-26)20(28)14-6-4-3-5-7-14/h3-7,12-13,22H,2,8-11H2,1H3
InChIKeyMQQZQDVDFVGOIP-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.52
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (PubChem CID 25024123) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
PubChem CID25024123
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESCCOc1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C21H21N5O4/c1-2-30-19-17-16(23-13-24-19)15(12-22-17)18(27)21(29)26-10-8-25(9-11-26)20(28)14-6-4-3-5-7-14/h3-7,12-13,22H,2,8-11H2,1H3
InChIKeyMQQZQDVDFVGOIP-UHFFFAOYSA-N
XLogP1.52
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (CID 25024123) is 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-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-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is CCOc1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The InChIKey is MQQZQDVDFVGOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-2-30-19-17-16(23-13-24-19)15(12-22-17)18(27)21(29)26-10-8-25(9-11-26)20(28)14-6-4-3-5-7-14/h3-7,12-13,22H,2,8-11H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione has a molecular weight of 407.43 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-ethoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is sourced from PubChem (CID 25024123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).