[2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate

C26H23FN8O4 — CID 140522388

About [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate

[2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (PubChem CID 140522388) has the molecular formula C26H23FN8O4 and a molecular weight of 530.52 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522388
• Molecular Formula: C26H23FN8O4
• Molecular Weight: 530.52 g/mol
• Exact Mass: 530.18
• IUPAC Name: [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(N[C@@H](c2cc(C#C)cc(OCCF)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C26H23FN8O4/c1-3-16-11-17(13-19(12-16)38-10-7-27)22(24-33-26(37)35(34-24)25-30-8-4-9-31-25)32-18-5-6-20(23(28)29)21(14-18)39-15(2)36/h1,4-6,8-9,11-14,22,32H,7,10H2,2H3,(H3,28,29)(H,33,34,37)/t22-/m0/s1
• InChIKey: VUQAWIKAYVPTBV-QFIPXVFZSA-N
• XLogP: 2.09
• TPSA: 173.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The IUPAC name of [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (CID 140522388) is [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate.

What is the SMILES notation for [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The canonical SMILES for [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(N[C@@H](c2cc(C#C)cc(OCCF)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O.

What is the InChIKey of [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The InChIKey is VUQAWIKAYVPTBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23FN8O4/c1-3-16-11-17(13-19(12-16)38-10-7-27)22(24-33-26(37)35(34-24)25-30-8-4-9-31-25)32-18-5-6-20(23(28)29)21(14-18)39-15(2)36/h1,4-6,8-9,11-14,22,32H,7,10H2,2H3,(H3,28,29)(H,33,34,37)/t22-/m0/s1.

What are the key properties of [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

[2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate has a molecular weight of 530.52 g/mol, XLogP of 2.09, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(S)-[3-ethynyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).