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

C23H21N7O3 — CID 25027075

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
SMILESCc1cnn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)c1
InChIInChI=1S/C23H21N7O3/c1-15-11-27-30(13-15)21-19-18(25-14-26-21)17(12-24-19)20(31)23(33)29-9-7-28(8-10-29)22(32)16-5-3-2-4-6-16/h2-6,11-14,24H,7-10H2,1H3
InChIKeyCQRFMNWDXBNLPE-UHFFFAOYSA-N
MW443.47 g/mol
LogP1.62
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (PubChem CID 25027075) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
PubChem CID25027075
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
SMILESCc1cnn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)c1
InChIInChI=1S/C23H21N7O3/c1-15-11-27-30(13-15)21-19-18(25-14-26-21)17(12-24-19)20(31)23(33)29-9-7-28(8-10-29)22(32)16-5-3-2-4-6-16/h2-6,11-14,24H,7-10H2,1H3
InChIKeyCQRFMNWDXBNLPE-UHFFFAOYSA-N
XLogP1.62
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 51.62
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-(4-methylpyrazol-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-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (CID 25027075) is 1-(4-benzoylpiperazin-1-yl)-2-[4-(4-methylpyrazol-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-(4-methylpyrazol-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-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is Cc1cnn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)c1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The InChIKey is CQRFMNWDXBNLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-15-11-27-30(13-15)21-19-18(25-14-26-21)17(12-24-19)20(31)23(33)29-9-7-28(8-10-29)22(32)16-5-3-2-4-6-16/h2-6,11-14,24H,7-10H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione has a molecular weight of 443.47 g/mol, XLogP of 1.62, 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-(4-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 25027075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).