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

C26H25N7O4 — CID 5280219

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCNc1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1
InChIInChI=1S/C26H25N7O4/c1-27-20-15-28-18(13-29-20)22-23-21(19(37-2)14-31-22)17(12-30-23)24(34)26(36)33-10-8-32(9-11-33)25(35)16-6-4-3-5-7-16/h3-7,12-15,30H,8-11H2,1-2H3,(H,27,29)
InChIKeyJZWTWQCADQIUJF-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.24
Rot. Bonds6

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280219) has the molecular formula C26H25N7O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-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-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID5280219
Molecular FormulaC26H25N7O4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCNc1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1
InChIInChI=1S/C26H25N7O4/c1-27-20-15-28-18(13-29-20)22-23-21(19(37-2)14-31-22)17(12-30-23)24(34)26(36)33-10-8-32(9-11-33)25(35)16-6-4-3-5-7-16/h3-7,12-15,30H,8-11H2,1-2H3,(H,27,29)
InChIKeyJZWTWQCADQIUJF-UHFFFAOYSA-N
XLogP2.24
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-(methylamino)pyrazin-2-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-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5280219) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-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-[5-(methylamino)pyrazin-2-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-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CNc1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is JZWTWQCADQIUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O4/c1-27-20-15-28-18(13-29-20)22-23-21(19(37-2)14-31-22)17(12-30-23)24(34)26(36)33-10-8-32(9-11-33)25(35)16-6-4-3-5-7-16/h3-7,12-15,30H,8-11H2,1-2H3,(H,27,29).
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 499.53 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).