2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate

C37H43FN8O10 — CID 163754465

About 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate

2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate (PubChem CID 163754465) has the molecular formula C37H43FN8O10 and a molecular weight of 778.79 g/mol. Its IUPAC name is 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate
• PubChem CID: 163754465
• Molecular Formula: C37H43FN8O10
• Molecular Weight: 778.79 g/mol
• Exact Mass: 778.31
• IUPAC Name: 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate
• SMILES: C=C(C)COC(=O)N=C(N)c1ccc(NC2CC2(C(N)=NC(=Nc2ncccn2)OCOC(=O)OC(C)C)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1
• InChI: InChI=1S/C37H43FN8O10/c1-21(2)19-53-35(48)44-31(39)24-8-10-25(11-9-24)43-29-18-37(29,27-16-26(50-6)17-28(30(27)38)52-15-14-51-23(5)47)32(40)45-34(46-33-41-12-7-13-42-33)54-20-55-36(49)56-22(3)4/h7-13,16-17,22,29,43H,1,14-15,18-20H2,2-6H3,(H2,39,44,48)(H2,40,41,42,45,46)
• InChIKey: LSVIAYWYBDFNEI-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 242.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.79
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate?

The IUPAC name of 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate (CID 163754465) is 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate.

What is the SMILES notation for 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate?

The canonical SMILES for 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate is C=C(C)COC(=O)N=C(N)c1ccc(NC2CC2(C(N)=NC(=Nc2ncccn2)OCOC(=O)OC(C)C)c2cc(OC)cc(OCCOC(C)=O)c2F)cc1.

What is the InChIKey of 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate?

The InChIKey is LSVIAYWYBDFNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN8O10/c1-21(2)19-53-35(48)44-31(39)24-8-10-25(11-9-24)43-29-18-37(29,27-16-26(50-6)17-28(30(27)38)52-15-14-51-23(5)47)32(40)45-34(46-33-41-12-7-13-42-33)54-20-55-36(49)56-22(3)4/h7-13,16-17,22,29,43H,1,14-15,18-20H2,2-6H3,(H2,39,44,48)(H2,40,41,42,45,46).

What are the key properties of 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate?

2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate has a molecular weight of 778.79 g/mol, XLogP of 4.69, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-methoxy-3-[2-[4-[N'-(2-methylprop-2-enoxycarbonyl)carbamimidoyl]anilino]-1-[N'-[C-(propan-2-yloxycarbonyloxymethoxy)-N-pyrimidin-2-ylcarbonimidoyl]carbamimidoyl]cyclopropyl]phenoxy]ethyl acetate is sourced from PubChem (CID 163754465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).