methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate

C35H36FN9O2 — CID 162077620

About methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate

methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate (PubChem CID 162077620) has the molecular formula C35H36FN9O2 and a molecular weight of 633.73 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate
• PubChem CID: 162077620
• Molecular Formula: C35H36FN9O2
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.30
• IUPAC Name: methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate
• SMILES: [C-]#[N+]c1ccc(C[C@@H](Nc2nc(NCC3=Nc4cc(F)ccc4C3)nc(Nc3cccc(CN4CCCCC4)c3)n2)C(=O)OC)cc1
• InChI: InChI=1S/C35H36FN9O2/c1-37-27-13-9-23(10-14-27)18-31(32(46)47-2)41-35-43-33(38-21-29-19-25-11-12-26(36)20-30(25)39-29)42-34(44-35)40-28-8-6-7-24(17-28)22-45-15-4-3-5-16-45/h6-14,17,20,31H,3-5,15-16,18-19,21-22H2,2H3,(H3,38,40,41,42,43,44)/t31-/m1/s1
• InChIKey: VHNIUNXNIZTXDX-WJOKGBTCSA-N
• XLogP: 6.23
• TPSA: 121.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?

The IUPAC name of methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate (CID 162077620) is methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate.

What is the SMILES notation for methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?

The canonical SMILES for methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate is [C-]#[N+]c1ccc(C[C@@H](Nc2nc(NCC3=Nc4cc(F)ccc4C3)nc(Nc3cccc(CN4CCCCC4)c3)n2)C(=O)OC)cc1.

What is the InChIKey of methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?

The InChIKey is VHNIUNXNIZTXDX-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H36FN9O2/c1-37-27-13-9-23(10-14-27)18-31(32(46)47-2)41-35-43-33(38-21-29-19-25-11-12-26(36)20-30(25)39-29)42-34(44-35)40-28-8-6-7-24(17-28)22-45-15-4-3-5-16-45/h6-14,17,20,31H,3-5,15-16,18-19,21-22H2,2H3,(H3,38,40,41,42,43,44)/t31-/m1/s1.

What are the key properties of methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?

methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate has a molecular weight of 633.73 g/mol, XLogP of 6.23, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperidin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate is sourced from PubChem (CID 162077620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).