ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate

C26H27ClN6O4 — CID 57444860

About ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate

ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (PubChem CID 57444860) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
• PubChem CID: 57444860
• Molecular Formula: C26H27ClN6O4
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.18
• IUPAC Name: ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
• SMILES: CCOC(=O)c1cc(N)cc(-c2c(Cl)nc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C#N)cc2)c1
• InChI: InChI=1S/C26H27ClN6O4/c1-4-37-26(36)19-9-18(10-20(29)11-19)22-23(27)32-24(31-15(2)3)25(35)33(22)14-21(34)30-13-17-7-5-16(12-28)6-8-17/h5-11,15H,4,13-14,29H2,1-3H3,(H,30,34)(H,31,32)
• InChIKey: DHOZLHNEVJYRCP-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 152.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

The IUPAC name of ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (CID 57444860) is ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.

What is the SMILES notation for ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

The canonical SMILES for ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is CCOC(=O)c1cc(N)cc(-c2c(Cl)nc(NC(C)C)c(=O)n2CC(=O)NCc2ccc(C#N)cc2)c1.

What is the InChIKey of ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

The InChIKey is DHOZLHNEVJYRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-4-37-26(36)19-9-18(10-20(29)11-19)22-23(27)32-24(31-15(2)3)25(35)33(22)14-21(34)30-13-17-7-5-16(12-28)6-8-17/h5-11,15H,4,13-14,29H2,1-3H3,(H,30,34)(H,31,32).

What are the key properties of ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?

ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate has a molecular weight of 522.99 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is sourced from PubChem (CID 57444860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).