tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid

C82H98F2N22O11S2 — CID 159789746

About tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid

tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid (PubChem CID 159789746) has the molecular formula C82H98F2N22O11S2 and a molecular weight of 1669.96 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid
• PubChem CID: 159789746
• Molecular Formula: C82H98F2N22O11S2
• Molecular Weight: 1669.96 g/mol
• Exact Mass: 1668.72
• IUPAC Name: tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid
• SMILES: C#CCCC1(CCC(=O)NCc2ccc3c(c2)nc(CCN(CCc2nc4c(NCc5ncccc5F)ncnc4s2)C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N=N1.C#CCCC1(CCC(=O)O)N=N1.CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H48FN11O5S.C33H40FN9O4S.C8H10N2O2/c1-8-9-17-41(50-51-41)18-14-32(54)44-23-26-12-13-30-28(22-26)48-31(53(30)38(56)58-40(5,6)7)15-20-52(37(55)57-39(2,3)4)21-16-33-49-34-35(46-25-47-36(34)59-33)45-24-29-27(42)11-10-19-43-29;1-32(2,3)46-30(44)42(14-11-25-40-22-16-20(17-35)9-10-24(22)43(25)31(45)47-33(4,5)6)15-12-26-41-27-28(38-19-39-29(27)48-26)37-18-23-21(34)8-7-13-36-23;1-2-3-5-8(9-10-8)6-4-7(11)12/h1,10-13,19,22,25H,9,14-18,20-21,23-24H2,2-7H3,(H,44,54)(H,45,46,47);7-10,13,16,19H,11-12,14-15,17-18,35H2,1-6H3,(H,37,38,39);1H,3-6H2,(H,11,12)
• InChIKey: NIKHKIDDBJIRLM-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 416.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.96
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid?

The IUPAC name of tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid (CID 159789746) is tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid.

What is the SMILES notation for tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid?

The canonical SMILES for tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid is C#CCCC1(CCC(=O)NCc2ccc3c(c2)nc(CCN(CCc2nc4c(NCc5ncccc5F)ncnc4s2)C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N=N1.C#CCCC1(CCC(=O)O)N=N1.CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN)ccc2n1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid?

The InChIKey is NIKHKIDDBJIRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN11O5S.C33H40FN9O4S.C8H10N2O2/c1-8-9-17-41(50-51-41)18-14-32(54)44-23-26-12-13-30-28(22-26)48-31(53(30)38(56)58-40(5,6)7)15-20-52(37(55)57-39(2,3)4)21-16-33-49-34-35(46-25-47-36(34)59-33)45-24-29-27(42)11-10-19-43-29;1-32(2,3)46-30(44)42(14-11-25-40-22-16-20(17-35)9-10-24(22)43(25)31(45)47-33(4,5)6)15-12-26-41-27-28(38-19-39-29(27)48-26)37-18-23-21(34)8-7-13-36-23;1-2-3-5-8(9-10-8)6-4-7(11)12/h1,10-13,19,22,25H,9,14-18,20-21,23-24H2,2-7H3,(H,44,54)(H,45,46,47);7-10,13,16,19H,11-12,14-15,17-18,35H2,1-6H3,(H,37,38,39);1H,3-6H2,(H,11,12).

What are the key properties of tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid?

tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid has a molecular weight of 1669.96 g/mol, XLogP of 14.63, 31 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(aminomethyl)-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)propanoylamino]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;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid is sourced from PubChem (CID 159789746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).