2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C25H26FN7O5 — CID 166100022

About 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166100022) has the molecular formula C25H26FN7O5 and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 166100022
• Molecular Formula: C25H26FN7O5
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: COCC/N=C\C(=C/N)C(c1cc(F)ccc1C#N)C(C)c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C
• InChI: InChI=1S/C25H26FN7O5/c1-14(23-32-21(22(34)25(36)33(23)2)24(35)31-18-12-30-38-13-18)20(16(10-28)11-29-6-7-37-3)19-8-17(26)5-4-15(19)9-27/h4-5,8,10-14,20,34H,6-7,28H2,1-3H3,(H,31,35)/b16-10+,29-11-
• InChIKey: BXVYOAXLUHLONP-NEVCGSOZSA-N
• XLogP: 2.18
• TPSA: 181.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166100022) is 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is COCC/N=C\C(=C/N)C(c1cc(F)ccc1C#N)C(C)c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C.

What is the InChIKey of 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The InChIKey is BXVYOAXLUHLONP-NEVCGSOZSA-N. The full InChI is InChI=1S/C25H26FN7O5/c1-14(23-32-21(22(34)25(36)33(23)2)24(35)31-18-12-30-38-13-18)20(16(10-28)11-29-6-7-37-3)19-8-17(26)5-4-15(19)9-27/h4-5,8,10-14,20,34H,6-7,28H2,1-3H3,(H,31,35)/b16-10+,29-11-.

What are the key properties of 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 523.53 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-5-amino-3-(2-cyano-5-fluorophenyl)-4-(2-methoxyethyliminomethyl)pent-4-en-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166100022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).