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

C25H22N6O3 — CID 59113404

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCc1cnc(-c2cncnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C25H22N6O3/c1-16-11-28-21(18-12-26-15-27-13-18)22-20(16)19(14-29-22)23(32)25(34)31-9-7-30(8-10-31)24(33)17-5-3-2-4-6-17/h2-6,11-15,29H,7-10H2,1H3
InChIKeyFKBHUJMBPPCEJH-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.50
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 59113404) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID59113404
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESCc1cnc(-c2cncnc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C25H22N6O3/c1-16-11-28-21(18-12-26-15-27-13-18)22-20(16)19(14-29-22)23(32)25(34)31-9-7-30(8-10-31)24(33)17-5-3-2-4-6-17/h2-6,11-15,29H,7-10H2,1H3
InChIKeyFKBHUJMBPPCEJH-UHFFFAOYSA-N
XLogP2.50
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.50
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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CID 2099
Alosetron Hydrochloride
CID 60758
Sotrastaurin
CID 10296883
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CID 72346
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1H-indol-2-yl-[4-[[3-(isopropylamino)-2-pyridyl]-methyl-amino]-1-piperidyl]methanone
CID 462952
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(2,3-c)pyridin-3-yl)-
CID 466848
2-(2-aminopyrimidin-4-yl)-7-(propan-2-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11357740
N-[2-[4-[ethyl-[3-(ethylamino)-2-pyridyl]amino]piperidine-1-carbonyl]-1H-indol-5-yl]-4-methyl-piperazine-1-carboxamide
CID 462974
1-[[5-[[(4-Methyl-1-piperazinyl)carbonyl]amino]indol-2-yl]carbonyl]-4-[N-ethyl-N-[3-[(1-methylethyl)amino]-2-pyridinyl]amino]piperidine
CID 462976
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-2-(1H-indol-3-yl)-5-methyl-
CID 466843
N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507859

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 59113404) is 1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-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-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is Cc1cnc(-c2cncnc2)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-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is FKBHUJMBPPCEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-16-11-28-21(18-12-26-15-27-13-18)22-20(16)19(14-29-22)23(32)25(34)31-9-7-30(8-10-31)24(33)17-5-3-2-4-6-17/h2-6,11-15,29H,7-10H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 454.49 g/mol, XLogP of 2.50, 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-methyl-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 59113404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).