tert-butyl 5-(azidomethyl)-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

C33H38FN11O4S — CID 146662376

IUPACtert-butyl 5-(azidomethyl)-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
SMILESCC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN=[N+]=[N-])ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C33H38FN11O4S/c1-32(2,3)48-30(46)44(15-12-26-42-27-28(38-19-39-29(27)50-26)37-18-23-21(34)8-7-13-36-23)14-11-25-41-22-16-20(17-40-43-35)9-10-24(22)45(25)31(47)49-33(4,5)6/h7-10,13,16,19H,11-12,14-15,17-18H2,1-6H3,(H,37,38,39)
InChIKeyDPNWGXDKZZJUTG-UHFFFAOYSA-N
MW703.81 g/mol
LogP7.20
Rot. Bonds11

About tert-butyl 5-(azidomethyl)-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-(azidomethyl)-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 146662376) has the molecular formula C33H38FN11O4S and a molecular weight of 703.81 g/mol. Its IUPAC name is tert-butyl 5-(azidomethyl)-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-(azidomethyl)-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 CID146662376
Molecular FormulaC33H38FN11O4S
Molecular Weight703.81 g/mol
Exact Mass703.28
IUPAC Nametert-butyl 5-(azidomethyl)-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
SMILESCC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN=[N+]=[N-])ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C33H38FN11O4S/c1-32(2,3)48-30(46)44(15-12-26-42-27-28(38-19-39-29(27)50-26)37-18-23-21(34)8-7-13-36-23)14-11-25-41-22-16-20(17-40-43-35)9-10-24(22)45(25)31(47)49-33(4,5)6/h7-10,13,16,19H,11-12,14-15,17-18H2,1-6H3,(H,37,38,39)
InChIKeyDPNWGXDKZZJUTG-UHFFFAOYSA-N
XLogP7.20
TPSA186.01 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.81
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(azidomethyl)-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-(azidomethyl)-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 146662376) is tert-butyl 5-(azidomethyl)-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-(azidomethyl)-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-(azidomethyl)-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 CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN=[N+]=[N-])ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(azidomethyl)-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 DPNWGXDKZZJUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN11O4S/c1-32(2,3)48-30(46)44(15-12-26-42-27-28(38-19-39-29(27)50-26)37-18-23-21(34)8-7-13-36-23)14-11-25-41-22-16-20(17-40-43-35)9-10-24(22)45(25)31(47)49-33(4,5)6/h7-10,13,16,19H,11-12,14-15,17-18H2,1-6H3,(H,37,38,39).
What are the key properties of tert-butyl 5-(azidomethyl)-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-(azidomethyl)-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 703.81 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(azidomethyl)-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 146662376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).