tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate

C42H50FN11O5S — CID 154931971

IUPACtert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate
SMILESCC#CCCC1(CCC(=O)NCc2ccc3c(c2)nc(CCN(CCc2nc4c(NCc5ncccc5F)ncnc4s2)C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N=N1
InChIInChI=1S/C42H50FN11O5S/c1-8-9-10-18-42(51-52-42)19-15-33(55)45-24-27-13-14-31-29(23-27)49-32(54(31)39(57)59-41(5,6)7)16-21-53(38(56)58-40(2,3)4)22-17-34-50-35-36(47-26-48-37(35)60-34)46-25-30-28(43)12-11-20-44-30/h11-14,20,23,26H,10,15-19,21-22,24-25H2,1-7H3,(H,45,55)(H,46,47,48)
InChIKeyPKBZWIIDUQSZER-UHFFFAOYSA-N
MW840.00 g/mol
LogP7.75
Rot. Bonds16

About tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate

tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate (PubChem CID 154931971) has the molecular formula C42H50FN11O5S and a molecular weight of 840.00 g/mol. Its IUPAC name is tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate
PubChem CID154931971
Molecular FormulaC42H50FN11O5S
Molecular Weight840.00 g/mol
Exact Mass839.37
IUPAC Nametert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate
SMILESCC#CCCC1(CCC(=O)NCc2ccc3c(c2)nc(CCN(CCc2nc4c(NCc5ncccc5F)ncnc4s2)C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N=N1
InChIInChI=1S/C42H50FN11O5S/c1-8-9-10-18-42(51-52-42)19-15-33(55)45-24-27-13-14-31-29(23-27)49-32(54(31)39(57)59-41(5,6)7)16-21-53(38(56)58-40(2,3)4)22-17-34-50-35-36(47-26-48-37(35)60-34)46-25-30-28(43)12-11-20-44-30/h11-14,20,23,26H,10,15-19,21-22,24-25H2,1-7H3,(H,45,55)(H,46,47,48)
InChIKeyPKBZWIIDUQSZER-UHFFFAOYSA-N
XLogP7.75
TPSA191.07 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.00
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate (CID 154931971) is tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate is CC#CCCC1(CCC(=O)NCc2ccc3c(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 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate?
The InChIKey is PKBZWIIDUQSZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN11O5S/c1-8-9-10-18-42(51-52-42)19-15-33(55)45-24-27-13-14-31-29(23-27)49-32(54(31)39(57)59-41(5,6)7)16-21-53(38(56)58-40(2,3)4)22-17-34-50-35-36(47-26-48-37(35)60-34)46-25-30-28(43)12-11-20-44-30/h11-14,20,23,26H,10,15-19,21-22,24-25H2,1-7H3,(H,45,55)(H,46,47,48).
What are the key properties of tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate?
tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate has a molecular weight of 840.00 g/mol, XLogP of 7.75, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]-5-[[3-(3-pent-3-ynyldiazirin-3-yl)propanoylamino]methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 154931971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).