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

C34H35FN10O2 — CID 159089016

IUPACmethyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-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(CN4CCNCC4)c3)n2)C(=O)OC)cc1
InChIInChI=1S/C34H35FN10O2/c1-36-26-10-6-22(7-11-26)17-30(31(46)47-2)41-34-43-32(38-20-28-18-24-8-9-25(35)19-29(24)39-28)42-33(44-34)40-27-5-3-4-23(16-27)21-45-14-12-37-13-15-45/h3-11,16,19,30,37H,12-15,17-18,20-21H2,2H3,(H3,38,40,41,42,43,44)/t30-/m0/s1
InChIKeyKBUXYQDMGGZHLP-PMERELPUSA-N
MW634.72 g/mol
LogP4.65
Rot. Bonds12

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

methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate (PubChem CID 159089016) has the molecular formula C34H35FN10O2 and a molecular weight of 634.72 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate
PubChem CID159089016
Molecular FormulaC34H35FN10O2
Molecular Weight634.72 g/mol
Exact Mass634.29
IUPAC Namemethyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-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(CN4CCNCC4)c3)n2)C(=O)OC)cc1
InChIInChI=1S/C34H35FN10O2/c1-36-26-10-6-22(7-11-26)17-30(31(46)47-2)41-34-43-32(38-20-28-18-24-8-9-25(35)19-29(24)39-28)42-33(44-34)40-27-5-3-4-23(16-27)21-45-14-12-37-13-15-45/h3-11,16,19,30,37H,12-15,17-18,20-21H2,2H3,(H3,38,40,41,42,43,44)/t30-/m0/s1
InChIKeyKBUXYQDMGGZHLP-PMERELPUSA-N
XLogP4.65
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-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-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate (CID 159089016) is methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-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(CN4CCNCC4)c3)n2)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?
The InChIKey is KBUXYQDMGGZHLP-PMERELPUSA-N. The full InChI is InChI=1S/C34H35FN10O2/c1-36-26-10-6-22(7-11-26)17-30(31(46)47-2)41-34-43-32(38-20-28-18-24-8-9-25(35)19-29(24)39-28)42-33(44-34)40-27-5-3-4-23(16-27)21-45-14-12-37-13-15-45/h3-11,16,19,30,37H,12-15,17-18,20-21H2,2H3,(H3,38,40,41,42,43,44)/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate?
methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate has a molecular weight of 634.72 g/mol, XLogP of 4.65, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate is sourced from PubChem (CID 159089016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).