4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one

C23H25ClFN5O3 — CID 90702530

IUPAC4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
SMILESCCC(Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N)N1CC(=O)OC(C)(C)C1
InChIInChI=1S/C23H25ClFN5O3/c1-4-20(30-10-21(31)33-23(2,3)11-30)32-19-9-18-14(8-17(19)26)22(28-12-27-18)29-13-5-6-16(25)15(24)7-13/h5-9,12,20H,4,10-11,26H2,1-3H3,(H,27,28,29)
InChIKeyDFKBQNCCOFTABU-UHFFFAOYSA-N
MW473.94 g/mol
LogP4.50
Rot. Bonds6

About 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one

4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one (PubChem CID 90702530) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one.

Molecular Properties

Compound Name4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
PubChem CID90702530
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
SMILESCCC(Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N)N1CC(=O)OC(C)(C)C1
InChIInChI=1S/C23H25ClFN5O3/c1-4-20(30-10-21(31)33-23(2,3)11-30)32-19-9-18-14(8-17(19)26)22(28-12-27-18)29-13-5-6-16(25)15(24)7-13/h5-9,12,20H,4,10-11,26H2,1-3H3,(H,27,28,29)
InChIKeyDFKBQNCCOFTABU-UHFFFAOYSA-N
XLogP4.50
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyloxyquinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 57131522
N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)propoxy]quinazolin-6-yl]prop-2-enamide
CID 91291944
N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide
CID 91045424
4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one
CID 90923384
9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
CID 90732012
4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5,5-dimethylmorpholin-2-one
CID 90988665
4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
CID 18762834
methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate
CID 70205822
4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
CID 91395984
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147
N-[4-(3-chloro-4-fluoroanilino)-7-[4-(2,2-dimethyl-6-oxomorpholin-4-yl)butylperoxy]quinazolin-6-yl]prop-2-enamide
CID 151978567

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one?
The IUPAC name of 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one (CID 90702530) is 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one.
What is the SMILES notation for 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one?
The canonical SMILES for 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one is CCC(Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N)N1CC(=O)OC(C)(C)C1.
What is the InChIKey of 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one?
The InChIKey is DFKBQNCCOFTABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-4-20(30-10-21(31)33-23(2,3)11-30)32-19-9-18-14(8-17(19)26)22(28-12-27-18)29-13-5-6-16(25)15(24)7-13/h5-9,12,20H,4,10-11,26H2,1-3H3,(H,27,28,29).
What are the key properties of 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one?
4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one has a molecular weight of 473.94 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one is sourced from PubChem (CID 90702530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).