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

C24H22N6O3 — CID 70899465

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CNc2c1ccnc2-c1cncnc1
InChIInChI=1S/C24H22N6O3/c31-22(19-14-28-21-18(19)6-7-27-20(21)17-12-25-15-26-13-17)24(33)30-10-8-29(9-11-30)23(32)16-4-2-1-3-5-16/h1-7,12-13,15,19,28H,8-11,14H2
InChIKeyFCHFKVQFSPIJSV-UHFFFAOYSA-N
MW442.48 g/mol
LogP1.60
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 70899465) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID70899465
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CNc2c1ccnc2-c1cncnc1
InChIInChI=1S/C24H22N6O3/c31-22(19-14-28-21-18(19)6-7-27-20(21)17-12-25-15-26-13-17)24(33)30-10-8-29(9-11-30)23(32)16-4-2-1-3-5-16/h1-7,12-13,15,19,28H,8-11,14H2
InChIKeyFCHFKVQFSPIJSV-UHFFFAOYSA-N
XLogP1.60
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.60
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-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 70899465) is 1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)C1CNc2c1ccnc2-c1cncnc1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is FCHFKVQFSPIJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c31-22(19-14-28-21-18(19)6-7-27-20(21)17-12-25-15-26-13-17)24(33)30-10-8-29(9-11-30)23(32)16-4-2-1-3-5-16/h1-7,12-13,15,19,28H,8-11,14H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 442.48 g/mol, XLogP of 1.60, 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-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 70899465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).