5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide

C28H29N7O3 — CID 118143107

About 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide

5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide (PubChem CID 118143107) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide
• PubChem CID: 118143107
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide
• SMILES: COc1ccc(NC2CCCN(c3cnc(C(N)=O)c(Nc4ccc(-n5ccccc5=O)cc4)n3)C2)cc1
• InChI: InChI=1S/C28H29N7O3/c1-38-23-13-9-19(10-14-23)31-21-5-4-15-34(18-21)24-17-30-26(27(29)37)28(33-24)32-20-7-11-22(12-8-20)35-16-3-2-6-25(35)36/h2-3,6-14,16-17,21,31H,4-5,15,18H2,1H3,(H2,29,37)(H,32,33)
• InChIKey: FVCAKYWNEDENAN-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 127.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide (CID 118143107) is 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide is COc1ccc(NC2CCCN(c3cnc(C(N)=O)c(Nc4ccc(-n5ccccc5=O)cc4)n3)C2)cc1.

What is the InChIKey of 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide?

The InChIKey is FVCAKYWNEDENAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-38-23-13-9-19(10-14-23)31-21-5-4-15-34(18-21)24-17-30-26(27(29)37)28(33-24)32-20-7-11-22(12-8-20)35-16-3-2-6-25(35)36/h2-3,6-14,16-17,21,31H,4-5,15,18H2,1H3,(H2,29,37)(H,32,33).

What are the key properties of 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide?

5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-methoxyanilino)piperidin-1-yl]-3-[4-(2-oxo-1-pyridinyl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118143107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).