1-O-tert-butyl 5-O-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-1,5-dicarboxylate

C34H39FN8O6S — CID 146662483

IUPAC1-O-tert-butyl 5-O-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-1,5-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C34H39FN8O6S/c1-33(2,3)48-31(45)42(16-13-26-41-27-28(38-19-39-29(27)50-26)37-18-23-21(35)9-8-14-36-23)15-12-25-40-22-17-20(30(44)47-7)10-11-24(22)43(25)32(46)49-34(4,5)6/h8-11,14,17,19H,12-13,15-16,18H2,1-7H3,(H,37,38,39)
InChIKeyUUSHPKIRMGBIJK-UHFFFAOYSA-N
MW706.80 g/mol
LogP6.17
Rot. Bonds10

About 1-O-tert-butyl 5-O-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-1,5-dicarboxylate

1-O-tert-butyl 5-O-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-1,5-dicarboxylate (PubChem CID 146662483) has the molecular formula C34H39FN8O6S and a molecular weight of 706.80 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-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-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-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-1,5-dicarboxylate
PubChem CID146662483
Molecular FormulaC34H39FN8O6S
Molecular Weight706.80 g/mol
Exact Mass706.27
IUPAC Name1-O-tert-butyl 5-O-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-1,5-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C34H39FN8O6S/c1-33(2,3)48-31(45)42(16-13-26-41-27-28(38-19-39-29(27)50-26)37-18-23-21(35)9-8-14-36-23)15-12-25-40-22-17-20(30(44)47-7)10-11-24(22)43(25)32(46)49-34(4,5)6/h8-11,14,17,19H,12-13,15-16,18H2,1-7H3,(H,37,38,39)
InChIKeyUUSHPKIRMGBIJK-UHFFFAOYSA-N
XLogP6.17
TPSA163.55 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 5-O-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-1,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-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-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-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-1,5-dicarboxylate (CID 146662483) is 1-O-tert-butyl 5-O-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-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-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-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-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-1,5-dicarboxylate is COC(=O)c1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-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-1,5-dicarboxylate?
The InChIKey is UUSHPKIRMGBIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN8O6S/c1-33(2,3)48-31(45)42(16-13-26-41-27-28(38-19-39-29(27)50-26)37-18-23-21(35)9-8-14-36-23)15-12-25-40-22-17-20(30(44)47-7)10-11-24(22)43(25)32(46)49-34(4,5)6/h8-11,14,17,19H,12-13,15-16,18H2,1-7H3,(H,37,38,39).
What are the key properties of 1-O-tert-butyl 5-O-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-1,5-dicarboxylate?
1-O-tert-butyl 5-O-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-1,5-dicarboxylate has a molecular weight of 706.80 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-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-1,5-dicarboxylate is sourced from PubChem (CID 146662483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).