tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate

C33H37ClFN5O5S — CID 158605086

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C33H37ClFN5O5S/c1-33(2,3)45-32(41)40(4)23-13-11-22(12-14-23)37-31-36-18-21-16-20(10-15-27(21)39-31)24-17-26(35)28(38-30(24)44-5)19-46(42,43)29-9-7-6-8-25(29)34/h6-10,15-18,22-23H,11-14,19H2,1-5H3,(H,36,37,39)
InChIKeyVXBJBQGCWFWRJM-UHFFFAOYSA-N
MW670.21 g/mol
LogP7.06
Rot. Bonds8

About tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 158605086) has the molecular formula C33H37ClFN5O5S and a molecular weight of 670.21 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID158605086
Molecular FormulaC33H37ClFN5O5S
Molecular Weight670.21 g/mol
Exact Mass669.22
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C33H37ClFN5O5S/c1-33(2,3)45-32(41)40(4)23-13-11-22(12-14-23)37-31-36-18-21-16-20(10-15-27(21)39-31)24-17-26(35)28(38-30(24)44-5)19-46(42,43)29-9-7-6-8-25(29)34/h6-10,15-18,22-23H,11-14,19H2,1-5H3,(H,36,37,39)
InChIKeyVXBJBQGCWFWRJM-UHFFFAOYSA-N
XLogP7.06
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.21
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate with MolForge

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Related Compounds

US11840523, Lbc-00004 05
CID 137351762
US11912668, Example 36
CID 163368989
US11912668, Example 37
CID 163369099
US11912668, Example 54
CID 164934698
US20250145589, Example 169
CID 168162330
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
US20250145589, Example 202
CID 176071967
US20250145589, Example 206
CID 176071969
US20250145589, Example 174
CID 176071972
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (CID 158605086) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is COc1nc(CS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)ncc2c1.
What is the InChIKey of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is VXBJBQGCWFWRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFN5O5S/c1-33(2,3)45-32(41)40(4)23-13-11-22(12-14-23)37-31-36-18-21-16-20(10-15-27(21)39-31)24-17-26(35)28(38-30(24)44-5)19-46(42,43)29-9-7-6-8-25(29)34/h6-10,15-18,22-23H,11-14,19H2,1-5H3,(H,36,37,39).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 670.21 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 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]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 158605086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).