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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide

C72H80F2N22O6S2 — CID 160934511

About 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide

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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide (PubChem CID 160934511) has the molecular formula C72H80F2N22O6S2 and a molecular weight of 1451.71 g/mol. Its IUPAC name is 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide
• PubChem CID: 160934511
• Molecular Formula: C72H80F2N22O6S2
• Molecular Weight: 1451.71 g/mol
• Exact Mass: 1450.60
• IUPAC Name: 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide
• 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)NCc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1
• InChI: InChI=1S/C41H48FN11O5S.C31H32FN11OS/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;1-2-3-11-31(42-43-31)12-8-26(44)35-17-20-6-7-22-23(16-20)40-25(39-22)9-14-33-15-10-27-41-28-29(37-19-38-30(28)45-27)36-18-24-21(32)5-4-13-34-24/h1,10-13,19,22,25H,9,14-18,20-21,23-24H2,2-7H3,(H,44,54)(H,45,46,47);1,4-7,13,16,19,33H,3,8-12,14-15,17-18H2,(H,35,44)(H,39,40)(H,36,37,38)
• InChIKey: STRVMBLYDJETEW-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 349.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1451.71
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?

The IUPAC name of 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide (CID 160934511) is 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide.

What is the SMILES notation for 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?

The canonical SMILES for 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide 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)NCc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1.

What is the InChIKey of 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?

The InChIKey is STRVMBLYDJETEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN11O5S.C31H32FN11OS/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;1-2-3-11-31(42-43-31)12-8-26(44)35-17-20-6-7-22-23(16-20)40-25(39-22)9-14-33-15-10-27-41-28-29(37-19-38-30(28)45-27)36-18-24-21(32)5-4-13-34-24/h1,10-13,19,22,25H,9,14-18,20-21,23-24H2,2-7H3,(H,44,54)(H,45,46,47);1,4-7,13,16,19,33H,3,8-12,14-15,17-18H2,(H,35,44)(H,39,40)(H,36,37,38).

What are the key properties of 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide?

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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide has a molecular weight of 1451.71 g/mol, XLogP of 11.82, 32 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-N-[[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]methyl]propanamide is sourced from PubChem (CID 160934511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).