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

C28H23N7O3 — CID 25024300

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-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(-n3ccc(-c4ccccc4)n3)ncnc12
InChIInChI=1S/C28H23N7O3/c36-25(28(38)34-15-13-33(14-16-34)27(37)20-9-5-2-6-10-20)21-17-29-24-23(21)30-18-31-26(24)35-12-11-22(32-35)19-7-3-1-4-8-19/h1-12,17-18,29H,13-16H2
InChIKeyROMMWKYOBYFVRX-UHFFFAOYSA-N
MW505.54 g/mol
LogP2.98
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (PubChem CID 25024300) has the molecular formula C28H23N7O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
PubChem CID25024300
Molecular FormulaC28H23N7O3
Molecular Weight505.54 g/mol
Exact Mass505.19
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-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(-n3ccc(-c4ccccc4)n3)ncnc12
InChIInChI=1S/C28H23N7O3/c36-25(28(38)34-15-13-33(14-16-34)27(37)20-9-5-2-6-10-20)21-17-29-24-23(21)30-18-31-26(24)35-12-11-22(32-35)19-7-3-1-4-8-19/h1-12,17-18,29H,13-16H2
InChIKeyROMMWKYOBYFVRX-UHFFFAOYSA-N
XLogP2.98
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 52.98
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-(3-phenylpyrazol-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-(3-phenylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (CID 25024300) is 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-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-(3-phenylpyrazol-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-(3-phenylpyrazol-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(-n3ccc(-c4ccccc4)n3)ncnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The InChIKey is ROMMWKYOBYFVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O3/c36-25(28(38)34-15-13-33(14-16-34)27(37)20-9-5-2-6-10-20)21-17-29-24-23(21)30-18-31-26(24)35-12-11-22(32-35)19-7-3-1-4-8-19/h1-12,17-18,29H,13-16H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-phenylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione has a molecular weight of 505.54 g/mol, XLogP of 2.98, 5 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-(3-phenylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 25024300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).