4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one

C28H32ClFN4O4 — CID 18762739

IUPAC4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one
SMILESCC1CN(CCCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC2CCCC2)CC(=O)O1
InChIInChI=1S/C28H32ClFN4O4/c1-18-15-34(16-27(35)37-18)10-4-5-11-36-25-13-21-24(14-26(25)38-20-6-2-3-7-20)31-17-32-28(21)33-19-8-9-23(30)22(29)12-19/h8-9,12-14,17-18,20H,2-7,10-11,15-16H2,1H3,(H,31,32,33)
InChIKeyQQYNZRUMWKSPNR-UHFFFAOYSA-N
MW543.04 g/mol
LogP5.89
Rot. Bonds10

About 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one

4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one (PubChem CID 18762739) has the molecular formula C28H32ClFN4O4 and a molecular weight of 543.04 g/mol. Its IUPAC name is 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one.

Molecular Properties

Compound Name4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one
PubChem CID18762739
Molecular FormulaC28H32ClFN4O4
Molecular Weight543.04 g/mol
Exact Mass542.21
IUPAC Name4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one
SMILESCC1CN(CCCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC2CCCC2)CC(=O)O1
InChIInChI=1S/C28H32ClFN4O4/c1-18-15-34(16-27(35)37-18)10-4-5-11-36-25-13-21-24(14-26(25)38-20-6-2-3-7-20)31-17-32-28(21)33-19-8-9-23(30)22(29)12-19/h8-9,12-14,17-18,20H,2-7,10-11,15-16H2,1H3,(H,31,32,33)
InChIKeyQQYNZRUMWKSPNR-UHFFFAOYSA-N
XLogP5.89
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.04
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 10186028
(6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline
CID 66670123
1-[3-[4-(3-chloro-4-fluoroanilino)-6-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]pyrrolidin-2-one
CID 20819638
N-(3-chloro-4-fluorophenyl)-6-cyclopentyloxy-7-(4-piperidin-1-ylbutyl)quinazolin-4-amine
CID 142811059
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
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
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
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-methoxyquinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide
CID 70039591
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide
CID 22269928

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one?
The IUPAC name of 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one (CID 18762739) is 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one.
What is the SMILES notation for 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one?
The canonical SMILES for 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one is CC1CN(CCCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC2CCCC2)CC(=O)O1.
What is the InChIKey of 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one?
The InChIKey is QQYNZRUMWKSPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O4/c1-18-15-34(16-27(35)37-18)10-4-5-11-36-25-13-21-24(14-26(25)38-20-6-2-3-7-20)31-17-32-28(21)33-19-8-9-23(30)22(29)12-19/h8-9,12-14,17-18,20H,2-7,10-11,15-16H2,1H3,(H,31,32,33).
What are the key properties of 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one?
4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one has a molecular weight of 543.04 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one is sourced from PubChem (CID 18762739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).