tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate

C29H37F3N6O5S — CID 167070585

IUPACtert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)CC(F)(F)F)nc2OC)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C29H37F3N6O5S/c1-6-17-13-18(22-11-12-23(36-25(22)42-5)38-44(40,41)16-29(30,31)32)14-19-15-33-26(37-24(17)19)34-20-7-9-21(10-8-20)35-27(39)43-28(2,3)4/h11-15,20-21H,6-10,16H2,1-5H3,(H,35,39)(H,36,38)(H,33,34,37)
InChIKeyINKQQWGTIUDTEG-UHFFFAOYSA-N
MW638.71 g/mol
LogP5.81
Rot. Bonds9

About tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 167070585) has the molecular formula C29H37F3N6O5S and a molecular weight of 638.71 g/mol. Its IUPAC name is tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID167070585
Molecular FormulaC29H37F3N6O5S
Molecular Weight638.71 g/mol
Exact Mass638.25
IUPAC Nametert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)CC(F)(F)F)nc2OC)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C29H37F3N6O5S/c1-6-17-13-18(22-11-12-23(36-25(22)42-5)38-44(40,41)16-29(30,31)32)14-19-15-33-26(37-24(17)19)34-20-7-9-21(10-8-20)35-27(39)43-28(2,3)4/h11-15,20-21H,6-10,16H2,1-5H3,(H,35,39)(H,36,38)(H,33,34,37)
InChIKeyINKQQWGTIUDTEG-UHFFFAOYSA-N
XLogP5.81
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-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-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate (CID 167070585) is tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2ccc(NS(=O)(=O)CC(F)(F)F)nc2OC)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is INKQQWGTIUDTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O5S/c1-6-17-13-18(22-11-12-23(36-25(22)42-5)38-44(40,41)16-29(30,31)32)14-19-15-33-26(37-24(17)19)34-20-7-9-21(10-8-20)35-27(39)43-28(2,3)4/h11-15,20-21H,6-10,16H2,1-5H3,(H,35,39)(H,36,38)(H,33,34,37).
What are the key properties of tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 638.71 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(2,2,2-trifluoroethylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 167070585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).