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

C33H35ClF3N5O5S — CID 159933854

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C33H35ClF3N5O5S/c1-32(2,3)47-31(43)41-22-11-9-21(10-12-22)40-30-38-17-20-15-19(16-25(28(20)42-30)33(35,36)37)24-14-13-23(39-29(24)46-4)18-48(44,45)27-8-6-5-7-26(27)34/h5-8,13-17,21-22H,9-12,18H2,1-4H3,(H,41,43)(H,38,40,42)
InChIKeyABTJCPSLTUBSCV-UHFFFAOYSA-N
MW706.19 g/mol
LogP7.59
Rot. Bonds8

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

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 159933854) has the molecular formula C33H35ClF3N5O5S and a molecular weight of 706.19 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID159933854
Molecular FormulaC33H35ClF3N5O5S
Molecular Weight706.19 g/mol
Exact Mass705.20
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C33H35ClF3N5O5S/c1-32(2,3)47-31(43)41-22-11-9-21(10-12-22)40-30-38-17-20-15-19(16-25(28(20)42-30)33(35,36)37)24-14-13-23(39-29(24)46-4)18-48(44,45)27-8-6-5-7-26(27)34/h5-8,13-17,21-22H,9-12,18H2,1-4H3,(H,41,43)(H,38,40,42)
InChIKeyABTJCPSLTUBSCV-UHFFFAOYSA-N
XLogP7.59
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.19
LogP ≤ 57.59
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
2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
CID 137351410
2-chloro-N-[4-[8-ethyl-2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
CID 137351564
[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate (CID 159933854) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate is COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1.
What is the InChIKey of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is ABTJCPSLTUBSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF3N5O5S/c1-32(2,3)47-31(43)41-22-11-9-21(10-12-22)40-30-38-17-20-15-19(16-25(28(20)42-30)33(35,36)37)24-14-13-23(39-29(24)46-4)18-48(44,45)27-8-6-5-7-26(27)34/h5-8,13-17,21-22H,9-12,18H2,1-4H3,(H,41,43)(H,38,40,42).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 706.19 g/mol, XLogP of 7.59, 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)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 159933854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).