methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate

C37H37FN12O4 — CID 153378559

IUPACmethyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)Nc1nc(NCc2nc3ccc(F)cc3[nH]2)nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)n1
InChIInChI=1S/C37H37FN12O4/c1-54-34(53)29(19-23-6-3-2-4-7-23)45-37-47-35(41-21-30-43-27-11-10-25(38)20-28(27)44-30)46-36(48-37)42-26-9-5-8-24(18-26)22-49-14-16-50(17-15-49)33(52)31-32(51)40-13-12-39-31/h2-13,18,20,29H,14-17,19,21-22H2,1H3,(H,40,51)(H,43,44)(H3,41,42,45,46,47,48)/t29-/m0/s1
InChIKeyHSMWYWLYIXEFSY-LJAQVGFWSA-N
MW732.78 g/mol
LogP3.48
Rot. Bonds13

About methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate

methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate (PubChem CID 153378559) has the molecular formula C37H37FN12O4 and a molecular weight of 732.78 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate
PubChem CID153378559
Molecular FormulaC37H37FN12O4
Molecular Weight732.78 g/mol
Exact Mass732.30
IUPAC Namemethyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)Nc1nc(NCc2nc3ccc(F)cc3[nH]2)nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)n1
InChIInChI=1S/C37H37FN12O4/c1-54-34(53)29(19-23-6-3-2-4-7-23)45-37-47-35(41-21-30-43-27-11-10-25(38)20-28(27)44-30)46-36(48-37)42-26-9-5-8-24(18-26)22-49-14-16-50(17-15-49)33(52)31-32(51)40-13-12-39-31/h2-13,18,20,29H,14-17,19,21-22H2,1H3,(H,40,51)(H,43,44)(H3,41,42,45,46,47,48)/t29-/m0/s1
InChIKeyHSMWYWLYIXEFSY-LJAQVGFWSA-N
XLogP3.48
TPSA199.04 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate (CID 153378559) is methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)Nc1nc(NCc2nc3ccc(F)cc3[nH]2)nc(Nc2cccc(CN3CCN(C(=O)c4ncc[nH]c4=O)CC3)c2)n1.
What is the InChIKey of methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate?
The InChIKey is HSMWYWLYIXEFSY-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H37FN12O4/c1-54-34(53)29(19-23-6-3-2-4-7-23)45-37-47-35(41-21-30-43-27-11-10-25(38)20-28(27)44-30)46-36(48-37)42-26-9-5-8-24(18-26)22-49-14-16-50(17-15-49)33(52)31-32(51)40-13-12-39-31/h2-13,18,20,29H,14-17,19,21-22H2,1H3,(H,40,51)(H,43,44)(H3,41,42,45,46,47,48)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate has a molecular weight of 732.78 g/mol, XLogP of 3.48, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 153378559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).