tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate

C33H36ClF3N6O5S — CID 166740306

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C33H36ClF3N6O5S/c1-32(2,3)48-31(44)43(4)22-12-10-21(11-13-22)39-30-38-18-20-16-19(17-24(28(20)41-30)33(35,36)37)23-14-15-27(40-29(23)47-5)42-49(45,46)26-9-7-6-8-25(26)34/h6-9,14-18,21-22H,10-13H2,1-5H3,(H,40,42)(H,38,39,41)
InChIKeyZIQLSMFKNYCZBA-UHFFFAOYSA-N
MW721.20 g/mol
LogP7.76
Rot. Bonds8

About tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 166740306) has the molecular formula C33H36ClF3N6O5S and a molecular weight of 721.20 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID166740306
Molecular FormulaC33H36ClF3N6O5S
Molecular Weight721.20 g/mol
Exact Mass720.21
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C33H36ClF3N6O5S/c1-32(2,3)48-31(44)43(4)22-12-10-21(11-13-22)39-30-38-18-20-16-19(17-24(28(20)41-30)33(35,36)37)23-14-15-27(40-29(23)47-5)42-49(45,46)26-9-7-6-8-25(26)34/h6-9,14-18,21-22H,10-13H2,1-5H3,(H,40,42)(H,38,39,41)
InChIKeyZIQLSMFKNYCZBA-UHFFFAOYSA-N
XLogP7.76
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.20
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (CID 166740306) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)ncc2c1.
What is the InChIKey of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is ZIQLSMFKNYCZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N6O5S/c1-32(2,3)48-31(44)43(4)22-12-10-21(11-13-22)39-30-38-18-20-16-19(17-24(28(20)41-30)33(35,36)37)23-14-15-27(40-29(23)47-5)42-49(45,46)26-9-7-6-8-25(26)34/h6-9,14-18,21-22H,10-13H2,1-5H3,(H,40,42)(H,38,39,41).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 721.20 g/mol, XLogP of 7.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 166740306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).