N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide

C24H26ClFN4O3 — CID 67362826

IUPACN-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC(OCOc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C24H26ClFN4O3/c1-15(31)30(2)17-4-6-18(7-5-17)32-14-33-19-8-10-23-20(12-19)24(28-13-27-23)29-16-3-9-22(26)21(25)11-16/h3,8-13,17-18H,4-7,14H2,1-2H3,(H,27,28,29)
InChIKeyAZRYVRBITYXHSZ-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.31
Rot. Bonds7

About N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide

N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide (PubChem CID 67362826) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide
PubChem CID67362826
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC NameN-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)C1CCC(OCOc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C24H26ClFN4O3/c1-15(31)30(2)17-4-6-18(7-5-17)32-14-33-19-8-10-23-20(12-19)24(28-13-27-23)29-16-3-9-22(26)21(25)11-16/h3,8-13,17-18H,4-7,14H2,1-2H3,(H,27,28,29)
InChIKeyAZRYVRBITYXHSZ-UHFFFAOYSA-N
XLogP5.31
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide
CID 69328781
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate
CID 66755682
ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
CID 66755406
2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
CID 141076235
6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 24945114
bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
CID 53353656
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
N-(3-chloro-4-fluorophenyl)-6-[[4-(dimethylamino)cyclohexyl]methyl]-7-methylquinazolin-4-amine
CID 142811111
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-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66670160

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide?
The IUPAC name of N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide (CID 67362826) is N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide is CC(=O)N(C)C1CCC(OCOc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1.
What is the InChIKey of N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide?
The InChIKey is AZRYVRBITYXHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-15(31)30(2)17-4-6-18(7-5-17)32-14-33-19-8-10-23-20(12-19)24(28-13-27-23)29-16-3-9-22(26)21(25)11-16/h3,8-13,17-18H,4-7,14H2,1-2H3,(H,27,28,29).
What are the key properties of N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide?
N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide has a molecular weight of 472.95 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 67362826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).