N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide

C23H26ClFN4O4S — CID 91102916

IUPACN-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide
SMILESCOc1cc2nc(Nc3ccc(F)c(Cl)c3)ncc2cc1OC1CCC(N(C)S(C)(=O)=O)CC1
InChIInChI=1S/C23H26ClFN4O4S/c1-29(34(3,30)31)16-5-7-17(8-6-16)33-22-10-14-13-26-23(28-20(14)12-21(22)32-2)27-15-4-9-19(25)18(24)11-15/h4,9-13,16-17H,5-8H2,1-3H3,(H,26,27,28)
InChIKeyLQGAXNGXGNTWAU-UHFFFAOYSA-N
MW509.00 g/mol
LogP4.76
Rot. Bonds7

About N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide

N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide (PubChem CID 91102916) has the molecular formula C23H26ClFN4O4S and a molecular weight of 509.00 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide
PubChem CID91102916
Molecular FormulaC23H26ClFN4O4S
Molecular Weight509.00 g/mol
Exact Mass508.13
IUPAC NameN-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide
SMILESCOc1cc2nc(Nc3ccc(F)c(Cl)c3)ncc2cc1OC1CCC(N(C)S(C)(=O)=O)CC1
InChIInChI=1S/C23H26ClFN4O4S/c1-29(34(3,30)31)16-5-7-17(8-6-16)33-22-10-14-13-26-23(28-20(14)12-21(22)32-2)27-15-4-9-19(25)18(24)11-15/h4,9-13,16-17H,5-8H2,1-3H3,(H,26,27,28)
InChIKeyLQGAXNGXGNTWAU-UHFFFAOYSA-N
XLogP4.76
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.00
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-methylpiperidine-1-carboxamide
CID 90822472
2-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide
CID 90941517
N-[2-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 91019719
bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
CID 53353656
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
CID 87363345
6-(4-anilinocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 69204918
N-[2-[2-[[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]amino]ethyl-methylamino]ethyl]-N-methylformamide
CID 88965665
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-3-methylimidazolidin-2-one
CID 20819661
[2-chloro-4-[(6,7-dimethoxyquinazolin-2-yl)amino]phenyl]-(1,3-thiazol-5-yl)methanone;hydrochloride
CID 23211979
bis(1,2,4-triazol-1-yl)methanone;N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methyl-1,2,4-triazole-1-carboxamide;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(methylamino)cyclohexyl]oxyquinazolin-4-amine;dihydrobromide
CID 160980916
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
6-bromo-N-(3-chloro-4-fluorophenyl)quinazolin-2-amine;hydrochloride
CID 142637448

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide (CID 91102916) is N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide is COc1cc2nc(Nc3ccc(F)c(Cl)c3)ncc2cc1OC1CCC(N(C)S(C)(=O)=O)CC1.
What is the InChIKey of N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide?
The InChIKey is LQGAXNGXGNTWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O4S/c1-29(34(3,30)31)16-5-7-17(8-6-16)33-22-10-14-13-26-23(28-20(14)12-21(22)32-2)27-15-4-9-19(25)18(24)11-15/h4,9-13,16-17H,5-8H2,1-3H3,(H,26,27,28).
What are the key properties of N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide?
N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 509.00 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 91102916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).