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

C24H20N6O3 — CID 59729291

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-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(-c3cccnc3)ncnc12
InChIInChI=1S/C24H20N6O3/c31-22(18-14-26-21-19(27-15-28-20(18)21)17-7-4-8-25-13-17)24(33)30-11-9-29(10-12-30)23(32)16-5-2-1-3-6-16/h1-8,13-15,26H,9-12H2
InChIKeyPZEBQOOWAUNKHI-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.19
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (PubChem CID 59729291) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
PubChem CID59729291
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-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(-c3cccnc3)ncnc12
InChIInChI=1S/C24H20N6O3/c31-22(18-14-26-21-19(27-15-28-20(18)21)17-7-4-8-25-13-17)24(33)30-11-9-29(10-12-30)23(32)16-5-2-1-3-6-16/h1-8,13-15,26H,9-12H2
InChIKeyPZEBQOOWAUNKHI-UHFFFAOYSA-N
XLogP2.19
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.19
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

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyridin-3-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507824
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 6321193
1-(4-benzoylpiperazin-1-yl)-2-[7-(6-methoxy-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280254
1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59113457
2-(4-benzoylpiperazin-1-yl)-2-hydroxy-1-(4-methoxy-7-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethanone
CID 163943314
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59693927
(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462066
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958734
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 59069157
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1H-imidazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 68901084

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (CID 59729291) is 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-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-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-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(-c3cccnc3)ncnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The InChIKey is PZEBQOOWAUNKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c31-22(18-14-26-21-19(27-15-28-20(18)21)17-7-4-8-25-13-17)24(33)30-11-9-29(10-12-30)23(32)16-5-2-1-3-6-16/h1-8,13-15,26H,9-12H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione has a molecular weight of 440.46 g/mol, XLogP of 2.19, 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-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is sourced from PubChem (CID 59729291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).