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

C36H37FN10O3 — CID 161361306

IUPACmethyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-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(CN4CCN(C(C)=O)CC4)c3)n2)C(=O)OC)cc1
InChIInChI=1S/C36H37FN10O3/c1-23(48)47-15-13-46(14-16-47)22-25-5-4-6-29(17-25)41-35-43-34(39-21-30-19-26-9-10-27(37)20-31(26)40-30)44-36(45-35)42-32(33(49)50-3)18-24-7-11-28(38-2)12-8-24/h4-12,17,20,32H,13-16,18-19,21-22H2,1,3H3,(H3,39,41,42,43,44,45)/t32-/m0/s1
InChIKeyXIJSPRQKMKSWCX-YTTGMZPUSA-N
MW676.76 g/mol
LogP4.91
Rot. Bonds12

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

methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate (PubChem CID 161361306) has the molecular formula C36H37FN10O3 and a molecular weight of 676.76 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate
PubChem CID161361306
Molecular FormulaC36H37FN10O3
Molecular Weight676.76 g/mol
Exact Mass676.30
IUPAC Namemethyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-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(CN4CCN(C(C)=O)CC4)c3)n2)C(=O)OC)cc1
InChIInChI=1S/C36H37FN10O3/c1-23(48)47-15-13-46(14-16-47)22-25-5-4-6-29(17-25)41-35-43-34(39-21-30-19-26-9-10-27(37)20-31(26)40-30)44-36(45-35)42-32(33(49)50-3)18-24-7-11-28(38-2)12-8-24/h4-12,17,20,32H,13-16,18-19,21-22H2,1,3H3,(H3,39,41,42,43,44,45)/t32-/m0/s1
InChIKeyXIJSPRQKMKSWCX-YTTGMZPUSA-N
XLogP4.91
TPSA141.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate (CID 161361306) is methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-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(CN4CCN(C(C)=O)CC4)c3)n2)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?
The InChIKey is XIJSPRQKMKSWCX-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H37FN10O3/c1-23(48)47-15-13-46(14-16-47)22-25-5-4-6-29(17-25)41-35-43-34(39-21-30-19-26-9-10-27(37)20-31(26)40-30)44-36(45-35)42-32(33(49)50-3)18-24-7-11-28(38-2)12-8-24/h4-12,17,20,32H,13-16,18-19,21-22H2,1,3H3,(H3,39,41,42,43,44,45)/t32-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?
methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate has a molecular weight of 676.76 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate is sourced from PubChem (CID 161361306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).