tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate

C34H36F3N7O5S — CID 166740439

IUPACtert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3C#N)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H36F3N7O5S/c1-5-20-16-22(17-23-19-39-31(43-29(20)23)40-24-10-12-25(13-11-24)41-32(45)49-33(2,3)4)26-14-15-28(42-30(26)48-34(35,36)37)44-50(46,47)27-9-7-6-8-21(27)18-38/h6-9,14-17,19,24-25H,5,10-13H2,1-4H3,(H,41,45)(H,42,44)(H,39,40,43)
InChIKeyDDVVACYDBZZTFP-UHFFFAOYSA-N
MW711.77 g/mol
LogP7.07
Rot. Bonds9

About tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 166740439) has the molecular formula C34H36F3N7O5S and a molecular weight of 711.77 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID166740439
Molecular FormulaC34H36F3N7O5S
Molecular Weight711.77 g/mol
Exact Mass711.25
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3C#N)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H36F3N7O5S/c1-5-20-16-22(17-23-19-39-31(43-29(20)23)40-24-10-12-25(13-11-24)41-32(45)49-33(2,3)4)26-14-15-28(42-30(26)48-34(35,36)37)44-50(46,47)27-9-7-6-8-21(27)18-38/h6-9,14-17,19,24-25H,5,10-13H2,1-4H3,(H,41,45)(H,42,44)(H,39,40,43)
InChIKeyDDVVACYDBZZTFP-UHFFFAOYSA-N
XLogP7.07
TPSA168.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate (CID 166740439) is tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3C#N)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is DDVVACYDBZZTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O5S/c1-5-20-16-22(17-23-19-39-31(43-29(20)23)40-24-10-12-25(13-11-24)41-32(45)49-33(2,3)4)26-14-15-28(42-30(26)48-34(35,36)37)44-50(46,47)27-9-7-6-8-21(27)18-38/h6-9,14-17,19,24-25H,5,10-13H2,1-4H3,(H,41,45)(H,42,44)(H,39,40,43).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 711.77 g/mol, XLogP of 7.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylamino]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 166740439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).