1-O-tert-butyl 5-O-ethyl 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

C35H41FN8O6S — CID 154931922

IUPAC1-O-tert-butyl 5-O-ethyl 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
SMILESCCOC(=O)c1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C35H41FN8O6S/c1-8-48-31(45)21-11-12-25-23(18-21)41-26(44(25)33(47)50-35(5,6)7)13-16-43(32(46)49-34(2,3)4)17-14-27-42-28-29(39-20-40-30(28)51-27)38-19-24-22(36)10-9-15-37-24/h9-12,15,18,20H,8,13-14,16-17,19H2,1-7H3,(H,38,39,40)
InChIKeyPDBODUSIDWQNCB-UHFFFAOYSA-N
MW720.83 g/mol
LogP6.56
Rot. Bonds11

About 1-O-tert-butyl 5-O-ethyl 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-ethyl 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 154931922) has the molecular formula C35H41FN8O6S and a molecular weight of 720.83 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl 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-ethyl 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 CID154931922
Molecular FormulaC35H41FN8O6S
Molecular Weight720.83 g/mol
Exact Mass720.29
IUPAC Name1-O-tert-butyl 5-O-ethyl 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
SMILESCCOC(=O)c1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C35H41FN8O6S/c1-8-48-31(45)21-11-12-25-23(18-21)41-26(44(25)33(47)50-35(5,6)7)13-16-43(32(46)49-34(2,3)4)17-14-27-42-28-29(39-20-40-30(28)51-27)38-19-24-22(36)10-9-15-37-24/h9-12,15,18,20H,8,13-14,16-17,19H2,1-7H3,(H,38,39,40)
InChIKeyPDBODUSIDWQNCB-UHFFFAOYSA-N
XLogP6.56
TPSA163.55 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 56.56
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-ethyl 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-ethyl 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-ethyl 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 154931922) is 1-O-tert-butyl 5-O-ethyl 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-ethyl 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-ethyl 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 CCOC(=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-ethyl 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 PDBODUSIDWQNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN8O6S/c1-8-48-31(45)21-11-12-25-23(18-21)41-26(44(25)33(47)50-35(5,6)7)13-16-43(32(46)49-34(2,3)4)17-14-27-42-28-29(39-20-40-30(28)51-27)38-19-24-22(36)10-9-15-37-24/h9-12,15,18,20H,8,13-14,16-17,19H2,1-7H3,(H,38,39,40).
What are the key properties of 1-O-tert-butyl 5-O-ethyl 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-ethyl 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 720.83 g/mol, XLogP of 6.56, 11 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-ethyl 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 154931922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).