1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C26H26N8O4 — CID 15958761

IUPAC1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCCNc1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccn5)CC4)c[nH]c23)cn1
InChIInChI=1S/C26H26N8O4/c1-3-27-20-15-29-18(13-30-20)22-23-21(19(38-2)14-32-22)16(12-31-23)24(35)26(37)34-10-8-33(9-11-34)25(36)17-6-4-5-7-28-17/h4-7,12-15,31H,3,8-11H2,1-2H3,(H,27,30)
InChIKeyIBTLWGQZDLBTCI-UHFFFAOYSA-N
MW514.55 g/mol
LogP2.02
Rot. Bonds7

About 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 15958761) has the molecular formula C26H26N8O4 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID15958761
Molecular FormulaC26H26N8O4
Molecular Weight514.55 g/mol
Exact Mass514.21
IUPAC Name1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCCNc1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccn5)CC4)c[nH]c23)cn1
InChIInChI=1S/C26H26N8O4/c1-3-27-20-15-29-18(13-30-20)22-23-21(19(38-2)14-32-22)16(12-31-23)24(35)26(37)34-10-8-33(9-11-34)25(36)17-6-4-5-7-28-17/h4-7,12-15,31H,3,8-11H2,1-2H3,(H,27,30)
InChIKeyIBTLWGQZDLBTCI-UHFFFAOYSA-N
XLogP2.02
TPSA146.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 15958761) is 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is CCNc1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccn5)CC4)c[nH]c23)cn1.
What is the InChIKey of 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is IBTLWGQZDLBTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O4/c1-3-27-20-15-29-18(13-30-20)22-23-21(19(38-2)14-32-22)16(12-31-23)24(35)26(37)34-10-8-33(9-11-34)25(36)17-6-4-5-7-28-17/h4-7,12-15,31H,3,8-11H2,1-2H3,(H,27,30).
What are the key properties of 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 514.55 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(ethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 15958761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).