N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine

C31H26ClFN4O2 — CID 71663313

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(N6CCOCC6)cc5)cc34)cc2Cl)c1
InChIInChI=1S/C31H26ClFN4O2/c32-28-18-25(7-11-30(28)39-19-21-2-1-3-24(33)16-21)36-31-27-17-23(6-10-29(27)34-20-35-31)22-4-8-26(9-5-22)37-12-14-38-15-13-37/h1-11,16-18,20H,12-15,19H2,(H,34,35,36)
InChIKeyDHTODSLZRNQFML-UHFFFAOYSA-N
MW541.03 g/mol
LogP7.25
Rot. Bonds7

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine (PubChem CID 71663313) has the molecular formula C31H26ClFN4O2 and a molecular weight of 541.03 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine
PubChem CID71663313
Molecular FormulaC31H26ClFN4O2
Molecular Weight541.03 g/mol
Exact Mass540.17
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine
SMILESFc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(N6CCOCC6)cc5)cc34)cc2Cl)c1
InChIInChI=1S/C31H26ClFN4O2/c32-28-18-25(7-11-30(28)39-19-21-2-1-3-24(33)16-21)36-31-27-17-23(6-10-29(27)34-20-35-31)22-4-8-26(9-5-22)37-12-14-38-15-13-37/h1-11,16-18,20H,12-15,19H2,(H,34,35,36)
InChIKeyDHTODSLZRNQFML-UHFFFAOYSA-N
XLogP7.25
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Gefitinib
CID 123631
Allitinib
CID 24739943
Epertinib
CID 46701811
N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329492
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 23727980
(R)-N-(3-chloro-4-(pyrazin-2-ylmethoxy)phenyl)-5-(1-(dimethylamino)propan-2-yloxy)quinazolin-4-amine
CID 11751635
Gefitinib Impurity 33
CID 44416610
N-(5-chloro-2-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine
CID 44416407
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
CID 122196556
4-(3-Chloro-2-fluoroanilino)-7-methoxy-6-{[1-(2-methoxyethyl)piperidin-4-yl]oxy}quinazoline
CID 9981727
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10152238
4-(3'-Chloro-4'-fluoroanilino)-7-methoxy-6-(2-morpholinoethoxy)-quinazoline
CID 10159951

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine (CID 71663313) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(N6CCOCC6)cc5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The InChIKey is DHTODSLZRNQFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O2/c32-28-18-25(7-11-30(28)39-19-21-2-1-3-24(33)16-21)36-31-27-17-23(6-10-29(27)34-20-35-31)22-4-8-26(9-5-22)37-12-14-38-15-13-37/h1-11,16-18,20H,12-15,19H2,(H,34,35,36).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine has a molecular weight of 541.03 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-morpholin-4-ylphenyl)quinazolin-4-amine is sourced from PubChem (CID 71663313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).