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

C28H26ClF3N4O3 — CID 162624255

IUPACN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESFC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccc(OCCCN5CCOCC5)cc34)cc2Cl)c1
InChIInChI=1S/C28H26ClF3N4O3/c29-24-16-20(5-8-26(24)39-22-4-1-3-19(15-22)28(30,31)32)35-27-23-17-21(6-7-25(23)33-18-34-27)38-12-2-9-36-10-13-37-14-11-36/h1,3-8,15-18H,2,9-14H2,(H,33,34,35)
InChIKeyCKFHQQUBNGRAGS-UHFFFAOYSA-N
MW558.99 g/mol
LogP6.94
Rot. Bonds9

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

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 162624255) has the molecular formula C28H26ClF3N4O3 and a molecular weight of 558.99 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
PubChem CID162624255
Molecular FormulaC28H26ClF3N4O3
Molecular Weight558.99 g/mol
Exact Mass558.16
IUPAC NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
SMILESFC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccc(OCCCN5CCOCC5)cc34)cc2Cl)c1
InChIInChI=1S/C28H26ClF3N4O3/c29-24-16-20(5-8-26(24)39-22-4-1-3-19(15-22)28(30,31)32)35-27-23-17-21(6-7-25(23)33-18-34-27)38-12-2-9-36-10-13-37-14-11-36/h1,3-8,15-18H,2,9-14H2,(H,33,34,35)
InChIKeyCKFHQQUBNGRAGS-UHFFFAOYSA-N
XLogP6.94
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 56.94
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-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 162624255) is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is FC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccc(OCCCN5CCOCC5)cc34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
The InChIKey is CKFHQQUBNGRAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O3/c29-24-16-20(5-8-26(24)39-22-4-1-3-19(15-22)28(30,31)32)35-27-23-17-21(6-7-25(23)33-18-34-27)38-12-2-9-36-10-13-37-14-11-36/h1,3-8,15-18H,2,9-14H2,(H,33,34,35).
What are the key properties of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 558.99 g/mol, XLogP of 6.94, 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-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 162624255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).