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

C26H27FN8O5 — CID 140522382

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

[2-carbamimidoyl-5-[[(S)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (PubChem CID 140522382) has the molecular formula C26H27FN8O5 and a molecular weight of 550.55 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(S)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(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)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522382
• Molecular Formula: C26H27FN8O5
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.21
• IUPAC Name: [2-carbamimidoyl-5-[[(S)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(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](c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(CCCO)c2F)cc1OC(C)=O
• InChI: InChI=1S/C26H27FN8O5/c1-14(37)40-20-12-16(6-7-18(20)23(28)29)32-22(19-13-17(39-2)11-15(21(19)27)5-3-10-36)24-33-26(38)35(34-24)25-30-8-4-9-31-25/h4,6-9,11-13,22,32,36H,3,5,10H2,1-2H3,(H3,28,29)(H,33,34,38)/t22-/m0/s1
• InChIKey: GLBFUKCZBVBHQR-QFIPXVFZSA-N
• XLogP: 1.83
• TPSA: 194.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-5-[[(S)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(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)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (CID 140522382) is [2-carbamimidoyl-5-[[(S)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(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)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(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)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(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](c2nn(-c3ncccn3)c(=O)[nH]2)c2cc(OC)cc(CCCO)c2F)cc1OC(C)=O.

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

The InChIKey is GLBFUKCZBVBHQR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27FN8O5/c1-14(37)40-20-12-16(6-7-18(20)23(28)29)32-22(19-13-17(39-2)11-15(21(19)27)5-3-10-36)24-33-26(38)35(34-24)25-30-8-4-9-31-25/h4,6-9,11-13,22,32,36H,3,5,10H2,1-2H3,(H3,28,29)(H,33,34,38)/t22-/m0/s1.

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

[2-carbamimidoyl-5-[[(S)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate has a molecular weight of 550.55 g/mol, XLogP of 1.83, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(S)-[2-fluoro-3-(3-hydroxypropyl)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).