tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate

C41H50FN11O4S — CID 154929691

IUPACtert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate
SMILESC#CCCC1(CCCNCc2ccc3c(c2)nc(CCN(CCc2nc4c(NCc5ncccc5F)ncnc4s2)C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N=N1
InChIInChI=1S/C41H50FN11O4S/c1-8-9-17-41(50-51-41)18-11-19-43-24-27-13-14-31-29(23-27)48-32(53(31)38(55)57-40(5,6)7)15-21-52(37(54)56-39(2,3)4)22-16-33-49-34-35(46-26-47-36(34)58-33)45-25-30-28(42)12-10-20-44-30/h1,10,12-14,20,23,26,43H,9,11,15-19,21-22,24-25H2,2-7H3,(H,45,46,47)
InChIKeyWFVXAGXDQBMKBH-UHFFFAOYSA-N
MW811.99 g/mol
LogP7.83
Rot. Bonds17

About tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate

tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate (PubChem CID 154929691) has the molecular formula C41H50FN11O4S and a molecular weight of 811.99 g/mol. Its IUPAC name is tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate
PubChem CID154929691
Molecular FormulaC41H50FN11O4S
Molecular Weight811.99 g/mol
Exact Mass811.38
IUPAC Nametert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate
SMILESC#CCCC1(CCCNCc2ccc3c(c2)nc(CCN(CCc2nc4c(NCc5ncccc5F)ncnc4s2)C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N=N1
InChIInChI=1S/C41H50FN11O4S/c1-8-9-17-41(50-51-41)18-11-19-43-24-27-13-14-31-29(23-27)48-32(53(31)38(55)57-40(5,6)7)15-21-52(37(54)56-39(2,3)4)22-16-33-49-34-35(46-26-47-36(34)58-33)45-25-30-28(42)12-10-20-44-30/h1,10,12-14,20,23,26,43H,9,11,15-19,21-22,24-25H2,2-7H3,(H,45,46,47)
InChIKeyWFVXAGXDQBMKBH-UHFFFAOYSA-N
XLogP7.83
TPSA174.00 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate (CID 154929691) is tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate is C#CCCC1(CCCNCc2ccc3c(c2)nc(CCN(CCc2nc4c(NCc5ncccc5F)ncnc4s2)C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N=N1.
What is the InChIKey of tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
The InChIKey is WFVXAGXDQBMKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50FN11O4S/c1-8-9-17-41(50-51-41)18-11-19-43-24-27-13-14-31-29(23-27)48-32(53(31)38(55)57-40(5,6)7)15-21-52(37(54)56-39(2,3)4)22-16-33-49-34-35(46-26-47-36(34)58-33)45-25-30-28(42)12-10-20-44-30/h1,10,12-14,20,23,26,43H,9,11,15-19,21-22,24-25H2,2-7H3,(H,45,46,47).
What are the key properties of tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate has a molecular weight of 811.99 g/mol, XLogP of 7.83, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 154929691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).