4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one

C28H32ClFN4O5 — CID 90923384

IUPAC4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one
SMILESCCCC(Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOC1)N1CC(=O)OC(C)(C)C1
InChIInChI=1S/C28H32ClFN4O5/c1-4-5-25(34-13-26(35)39-28(2,3)15-34)38-24-12-22-19(11-23(24)37-18-8-9-36-14-18)27(32-16-31-22)33-17-6-7-21(30)20(29)10-17/h6-7,10-12,16,18,25H,4-5,8-9,13-15H2,1-3H3,(H,31,32,33)
InChIKeyGAWBFHSPBCGODN-UHFFFAOYSA-N
MW559.04 g/mol
LogP5.48
Rot. Bonds9

About 4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one

4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one (PubChem CID 90923384) has the molecular formula C28H32ClFN4O5 and a molecular weight of 559.04 g/mol. Its IUPAC name is 4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one.

Molecular Properties

Compound Name4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one
PubChem CID90923384
Molecular FormulaC28H32ClFN4O5
Molecular Weight559.04 g/mol
Exact Mass558.20
IUPAC Name4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one
SMILESCCCC(Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOC1)N1CC(=O)OC(C)(C)C1
InChIInChI=1S/C28H32ClFN4O5/c1-4-5-25(34-13-26(35)39-28(2,3)15-34)38-24-12-22-19(11-23(24)37-18-8-9-36-14-18)27(32-16-31-22)33-17-6-7-21(30)20(29)10-17/h6-7,10-12,16,18,25H,4-5,8-9,13-15H2,1-3H3,(H,31,32,33)
InChIKeyGAWBFHSPBCGODN-UHFFFAOYSA-N
XLogP5.48
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.04
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyloxyquinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 57131522
4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 90702530
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide
CID 91045424
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
CID 18762834
N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)propoxy]quinazolin-6-yl]prop-2-enamide
CID 91291944
(6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one
CID 87204183
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]formamide
CID 154631182
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
1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one
CID 20819638
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-[(2S)-2-methyl-6-oxomorpholin-4-yl]but-2-enamide
CID 70041470

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one?
The IUPAC name of 4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one (CID 90923384) is 4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one.
What is the SMILES notation for 4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one?
The canonical SMILES for 4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one is CCCC(Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCOC1)N1CC(=O)OC(C)(C)C1.
What is the InChIKey of 4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one?
The InChIKey is GAWBFHSPBCGODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O5/c1-4-5-25(34-13-26(35)39-28(2,3)15-34)38-24-12-22-19(11-23(24)37-18-8-9-36-14-18)27(32-16-31-22)33-17-6-7-21(30)20(29)10-17/h6-7,10-12,16,18,25H,4-5,8-9,13-15H2,1-3H3,(H,31,32,33).
What are the key properties of 4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one?
4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one has a molecular weight of 559.04 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3-chloro-4-fluoroanilino)-6-(oxolan-3-yloxy)quinazolin-7-yl]oxybutyl]-6,6-dimethylmorpholin-2-one is sourced from PubChem (CID 90923384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).