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

C25H22N6O4 — CID 15958720

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1cnc(-c2ccncn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C25H22N6O4/c1-35-19-14-28-21(18-7-8-26-15-29-18)22-20(19)17(13-27-22)23(32)25(34)31-11-9-30(10-12-31)24(33)16-5-3-2-4-6-16/h2-8,13-15,27H,9-12H2,1H3
InChIKeyQAWNCMZMQJMEET-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.20
Rot. Bonds5

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

1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 15958720) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID15958720
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCOc1cnc(-c2ccncn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C25H22N6O4/c1-35-19-14-28-21(18-7-8-26-15-29-18)22-20(19)17(13-27-22)23(32)25(34)31-11-9-30(10-12-31)24(33)16-5-3-2-4-6-16/h2-8,13-15,27H,9-12H2,1H3
InChIKeyQAWNCMZMQJMEET-UHFFFAOYSA-N
XLogP2.20
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.20
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-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 15958720) is 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is COc1cnc(-c2ccncn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is QAWNCMZMQJMEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-35-19-14-28-21(18-7-8-26-15-29-18)22-20(19)17(13-27-22)23(32)25(34)31-11-9-30(10-12-31)24(33)16-5-3-2-4-6-16/h2-8,13-15,27H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 470.49 g/mol, XLogP of 2.20, 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-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 15958720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).