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

C27H31ClFN5O4 — CID 69328781

IUPACN-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide
SMILESCN(C(=O)N1CCOCC1)C1CCC(OCOc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C27H31ClFN5O4/c1-33(27(35)34-10-12-36-13-11-34)19-3-5-20(6-4-19)37-17-38-21-7-9-25-22(15-21)26(31-16-30-25)32-18-2-8-24(29)23(28)14-18/h2,7-9,14-16,19-20H,3-6,10-13,17H2,1H3,(H,30,31,32)
InChIKeyOUALXLPAUXFWMZ-UHFFFAOYSA-N
MW544.03 g/mol
LogP5.21
Rot. Bonds7

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

N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide (PubChem CID 69328781) has the molecular formula C27H31ClFN5O4 and a molecular weight of 544.03 g/mol. Its IUPAC name is N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide
PubChem CID69328781
Molecular FormulaC27H31ClFN5O4
Molecular Weight544.03 g/mol
Exact Mass543.20
IUPAC NameN-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide
SMILESCN(C(=O)N1CCOCC1)C1CCC(OCOc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C27H31ClFN5O4/c1-33(27(35)34-10-12-36-13-11-34)19-3-5-20(6-4-19)37-17-38-21-7-9-25-22(15-21)26(31-16-30-25)32-18-2-8-24(29)23(28)14-18/h2,7-9,14-16,19-20H,3-6,10-13,17H2,1H3,(H,30,31,32)
InChIKeyOUALXLPAUXFWMZ-UHFFFAOYSA-N
XLogP5.21
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylacetamide
CID 67362826
bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
CID 53353656
2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
CID 141076235
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921
[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
CID 11330434
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
6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 24945114
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
[1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone
CID 90956292
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66670160
4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]-N,N-dimethylbut-2-enamide
CID 66780352

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide?
The IUPAC name of N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide (CID 69328781) is N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide.
What is the SMILES notation for N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide?
The canonical SMILES for N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide is CN(C(=O)N1CCOCC1)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-methylmorpholine-4-carboxamide?
The InChIKey is OUALXLPAUXFWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O4/c1-33(27(35)34-10-12-36-13-11-34)19-3-5-20(6-4-19)37-17-38-21-7-9-25-22(15-21)26(31-16-30-25)32-18-2-8-24(29)23(28)14-18/h2,7-9,14-16,19-20H,3-6,10-13,17H2,1H3,(H,30,31,32).
What are the key properties of N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide?
N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide has a molecular weight of 544.03 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylmorpholine-4-carboxamide is sourced from PubChem (CID 69328781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).