N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine

C22H24ClFN4O4 — CID 174485764

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OOCCCN1CCOCC1
InChIInChI=1S/C22H24ClFN4O4/c1-29-20-13-19-16(12-21(20)32-31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
InChIKeyZHPJIKVLWSVALA-UHFFFAOYSA-N
MW462.91 g/mol
LogP4.21
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine (PubChem CID 174485764) has the molecular formula C22H24ClFN4O4 and a molecular weight of 462.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
PubChem CID174485764
Molecular FormulaC22H24ClFN4O4
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OOCCCN1CCOCC1
InChIInChI=1S/C22H24ClFN4O4/c1-29-20-13-19-16(12-21(20)32-31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
InChIKeyZHPJIKVLWSVALA-UHFFFAOYSA-N
XLogP4.21
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;quinazoline
CID 159535802
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-(4-chloro-3-fluorophenyl)-6-(3-morpholin-4-ylpropoxy)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 169437574
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
3-chloro-4-fluoro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 23646074

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine (CID 174485764) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OOCCCN1CCOCC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine?
The InChIKey is ZHPJIKVLWSVALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4/c1-29-20-13-19-16(12-21(20)32-31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine has a molecular weight of 462.91 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine is sourced from PubChem (CID 174485764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).