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

C34H37ClF3N5O5S — CID 158227299

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H37ClF3N5O5S/c1-5-20-16-21(26-15-14-25(40-30(26)47-34(36,37)38)19-49(45,46)28-9-7-6-8-27(28)35)17-22-18-39-31(43-29(20)22)41-23-10-12-24(13-11-23)42-32(44)48-33(2,3)4/h6-9,14-18,23-24H,5,10-13,19H2,1-4H3,(H,42,44)(H,39,41,43)
InChIKeyUAFNOEDWUKBEBL-UHFFFAOYSA-N
MW720.21 g/mol
LogP8.03
Rot. Bonds9

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

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 158227299) has the molecular formula C34H37ClF3N5O5S and a molecular weight of 720.21 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID158227299
Molecular FormulaC34H37ClF3N5O5S
Molecular Weight720.21 g/mol
Exact Mass719.22
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H37ClF3N5O5S/c1-5-20-16-21(26-15-14-25(40-30(26)47-34(36,37)38)19-49(45,46)28-9-7-6-8-27(28)35)17-22-18-39-31(43-29(20)22)41-23-10-12-24(13-11-23)42-32(44)48-33(2,3)4/h6-9,14-18,23-24H,5,10-13,19H2,1-4H3,(H,42,44)(H,39,41,43)
InChIKeyUAFNOEDWUKBEBL-UHFFFAOYSA-N
XLogP8.03
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.21
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

US11840523, Lbc-00004 05
CID 137351762
5-chloro-N-(3-(2-(((1R,4R)-4-(dimethylamino)cy-clohexyl)amino) quinazolin-6-yl)-2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide
CID 169156222
N-(3-(2-(((1R,4R)-4-aminocyclohexyl) amino)quinazolin-6-yl)-2,4-difluorophenyl)-5-chloro-2-methoxypyridine-3-sulfonamide
CID 169156229
5-chloro-N-(2,4-difluoro-3-(2-(((1R,4R)-4-(methylamino)cyclo-hexyl)amino)quina-zolin-6-yl)phenyl)-2-methoxypyridine-3-sulfonamide
CID 169156260
5-chloro-N-(3-(8-ethyl-2-(((1R,4R)-4-(methylamino)cyclo-hexyl)amino)quina-zolin-6-yl)-2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide
CID 177753013
5-chloro-N-(3-(2-((1,1-dioxidotetrahydro-thiophen-3-yl)amino)quinazo-lin-6-yl)-2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide
CID 177753052
N-(3-(2-(((1R,4R)-4-aminocyclohexyl) amino)-8-ethylquinazolin-6-yl)-2,4-difluorophenyl)-5-chloro-2-methoxypyridine-3-sulfonamide
CID 177753082
5-chloro-N-(3-(2-(((1R,4R)-4-(dimethylamino)cy-clohexyl)amino)-8-ethylquinazolin-6-yl)-2,4-difluorophenyl)-2-methoxypyridine-3-sulfonamide
CID 177753086
[4-[[6-[4-[(2-Chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-methylcarbamic acid
CID 137351743
[4-[[6-[6-[(2-Chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid
CID 137351755
[4-[[6-[6-Chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
CID 137351775
N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxypyridin-2-yl]-2-chlorobenzenesulfonamide
CID 137351779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate (CID 158227299) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)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-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is UAFNOEDWUKBEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF3N5O5S/c1-5-20-16-21(26-15-14-25(40-30(26)47-34(36,37)38)19-49(45,46)28-9-7-6-8-27(28)35)17-22-18-39-31(43-29(20)22)41-23-10-12-24(13-11-23)42-32(44)48-33(2,3)4/h6-9,14-18,23-24H,5,10-13,19H2,1-4H3,(H,42,44)(H,39,41,43).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 720.21 g/mol, XLogP of 8.03, 9 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)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 158227299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).