N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C27H26ClFN4O3 — CID 162663138

IUPACN-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESFc1cccc(Oc2ccc(Nc3ncnc4ccc(OCCCN5CCOCC5)cc34)cc2Cl)c1
InChIInChI=1S/C27H26ClFN4O3/c28-24-16-20(5-8-26(24)36-22-4-1-3-19(29)15-22)32-27-23-17-21(6-7-25(23)30-18-31-27)35-12-2-9-33-10-13-34-14-11-33/h1,3-8,15-18H,2,9-14H2,(H,30,31,32)
InChIKeyUJXRIRJYUVRIGH-UHFFFAOYSA-N
MW508.98 g/mol
LogP6.06
Rot. Bonds9

About N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 162663138) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
PubChem CID162663138
Molecular FormulaC27H26ClFN4O3
Molecular Weight508.98 g/mol
Exact Mass508.17
IUPAC NameN-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESFc1cccc(Oc2ccc(Nc3ncnc4ccc(OCCCN5CCOCC5)cc34)cc2Cl)c1
InChIInChI=1S/C27H26ClFN4O3/c28-24-16-20(5-8-26(24)36-22-4-1-3-19(29)15-22)32-27-23-17-21(6-7-25(23)30-18-31-27)35-12-2-9-33-10-13-34-14-11-33/h1,3-8,15-18H,2,9-14H2,(H,30,31,32)
InChIKeyUJXRIRJYUVRIGH-UHFFFAOYSA-N
XLogP6.06
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 162663138) is N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is Fc1cccc(Oc2ccc(Nc3ncnc4ccc(OCCCN5CCOCC5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is UJXRIRJYUVRIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c28-24-16-20(5-8-26(24)36-22-4-1-3-19(29)15-22)32-27-23-17-21(6-7-25(23)30-18-31-27)35-12-2-9-33-10-13-34-14-11-33/h1,3-8,15-18H,2,9-14H2,(H,30,31,32).
What are the key properties of N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 508.98 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 162663138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).