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

C23H21N7O3 — CID 25027074

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
SMILESCC1=NN(C=C1)C2=NC=NC3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChIInChI=1S/C23H21N7O3/c1-15-7-8-30(27-15)21-19-18(25-14-26-21)17(13-24-19)20(31)23(33)29-11-9-28(10-12-29)22(32)16-5-3-2-4-6-16/h2-8,13-14,24H,9-12H2,1H3
InChIKeyMHUPNRBLJLIILS-UHFFFAOYSA-N
MW443.50 g/mol
LogP1.40
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (PubChem CID 25027074) has the molecular formula C23H21N7O3 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-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-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
PubChem CID25027074
Molecular FormulaC23H21N7O3
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
SMILESCC1=NN(C=C1)C2=NC=NC3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChIInChI=1S/C23H21N7O3/c1-15-7-8-30(27-15)21-19-18(25-14-26-21)17(13-24-19)20(31)23(33)29-11-9-28(10-12-29)22(32)16-5-3-2-4-6-16/h2-8,13-14,24H,9-12H2,1H3
InChIKeyMHUPNRBLJLIILS-UHFFFAOYSA-N
XLogP1.40
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity750

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
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4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
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N-[(2r)-1-(3-Cyanoazetidin-1-Yl)-1-Oxidanylidene-Propan-2-Yl]-2-(6-Fluoranyl-1-Methyl-Indazol-3-Yl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
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CID 155599193
N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-imidazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507893
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-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-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (CID 25027074) is 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-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-(3-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-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is CC1=NN(C=C1)C2=NC=NC3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The InChIKey is MHUPNRBLJLIILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-15-7-8-30(27-15)21-19-18(25-14-26-21)17(13-24-19)20(31)23(33)29-11-9-28(10-12-29)22(32)16-5-3-2-4-6-16/h2-8,13-14,24H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione has a molecular weight of 443.50 g/mol, XLogP of 1.40, 4 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-(3-methylpyrazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 25027074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).