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-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate

C34H41FN8O7S2 — CID 146662471

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-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(COS(C)(=O)=O)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C34H41FN8O7S2/c1-33(2,3)49-31(44)42(16-13-27-41-28-29(38-20-39-30(28)51-27)37-18-24-22(35)9-8-14-36-24)15-12-26-40-23-17-21(19-48-52(7,46)47)10-11-25(23)43(26)32(45)50-34(4,5)6/h8-11,14,17,20H,12-13,15-16,18-19H2,1-7H3,(H,37,38,39)
InChIKeyMNJPSZPYFDBPCQ-UHFFFAOYSA-N
MW756.88 g/mol
LogP5.86
Rot. Bonds12

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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate (PubChem CID 146662471) has the molecular formula C34H41FN8O7S2 and a molecular weight of 756.88 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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate
PubChem CID146662471
Molecular FormulaC34H41FN8O7S2
Molecular Weight756.88 g/mol
Exact Mass756.25
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-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(COS(C)(=O)=O)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C34H41FN8O7S2/c1-33(2,3)49-31(44)42(16-13-27-41-28-29(38-20-39-30(28)51-27)37-18-24-22(35)9-8-14-36-24)15-12-26-40-23-17-21(19-48-52(7,46)47)10-11-25(23)43(26)32(45)50-34(4,5)6/h8-11,14,17,20H,12-13,15-16,18-19H2,1-7H3,(H,37,38,39)
InChIKeyMNJPSZPYFDBPCQ-UHFFFAOYSA-N
XLogP5.86
TPSA180.62 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.88
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate (CID 146662471) 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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate is CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(COS(C)(=O)=O)ccc2n1C(=O)OC(C)(C)C.
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-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate?
The InChIKey is MNJPSZPYFDBPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O7S2/c1-33(2,3)49-31(44)42(16-13-27-41-28-29(38-20-39-30(28)51-27)37-18-24-22(35)9-8-14-36-24)15-12-26-40-23-17-21(19-48-52(7,46)47)10-11-25(23)43(26)32(45)50-34(4,5)6/h8-11,14,17,20H,12-13,15-16,18-19H2,1-7H3,(H,37,38,39).
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-(methylsulfonyloxymethyl)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-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate has a molecular weight of 756.88 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 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-(methylsulfonyloxymethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 146662471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).