tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate

C37H46F3N7O6 — CID 162610249

IUPACtert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(OCCCN(C)C(=O)OC(C)(C)C)c(C(F)(F)F)c3)nn2C)cc2cnc(NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C37H46F3N7O6/c1-10-23-18-24(19-25-21-41-32(43-31(23)25)44-33(49)52-35(2,3)4)27-20-29(45-47(27)9)42-30(48)17-22-12-13-28(26(16-22)37(38,39)40)51-15-11-14-46(8)34(50)53-36(5,6)7/h12-13,16,18-21H,10-11,14-15,17H2,1-9H3,(H,42,45,48)(H,41,43,44,49)
InChIKeyCZILWGIKQXPPCT-UHFFFAOYSA-N
MW741.81 g/mol
LogP7.78
Rot. Bonds11

About tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate

tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate (PubChem CID 162610249) has the molecular formula C37H46F3N7O6 and a molecular weight of 741.81 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate
PubChem CID162610249
Molecular FormulaC37H46F3N7O6
Molecular Weight741.81 g/mol
Exact Mass741.35
IUPAC Nametert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(OCCCN(C)C(=O)OC(C)(C)C)c(C(F)(F)F)c3)nn2C)cc2cnc(NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C37H46F3N7O6/c1-10-23-18-24(19-25-21-41-32(43-31(23)25)44-33(49)52-35(2,3)4)27-20-29(45-47(27)9)42-30(48)17-22-12-13-28(26(16-22)37(38,39)40)51-15-11-14-46(8)34(50)53-36(5,6)7/h12-13,16,18-21H,10-11,14-15,17H2,1-9H3,(H,42,45,48)(H,41,43,44,49)
InChIKeyCZILWGIKQXPPCT-UHFFFAOYSA-N
XLogP7.78
TPSA149.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.81
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate (CID 162610249) is tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate is CCc1cc(-c2cc(NC(=O)Cc3ccc(OCCCN(C)C(=O)OC(C)(C)C)c(C(F)(F)F)c3)nn2C)cc2cnc(NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate?
The InChIKey is CZILWGIKQXPPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N7O6/c1-10-23-18-24(19-25-21-41-32(43-31(23)25)44-33(49)52-35(2,3)4)27-20-29(45-47(27)9)42-30(48)17-22-12-13-28(26(16-22)37(38,39)40)51-15-11-14-46(8)34(50)53-36(5,6)7/h12-13,16,18-21H,10-11,14-15,17H2,1-9H3,(H,42,45,48)(H,41,43,44,49).
What are the key properties of tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate has a molecular weight of 741.81 g/mol, XLogP of 7.78, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 162610249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).