6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine

C28H22FN3O — CID 171351298

IUPAC6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine
SMILESFc1ccc2ncnc(NCCc3ccc(-c4ccc(Oc5ccccc5)cc4)cc3)c2c1
InChIInChI=1S/C28H22FN3O/c29-23-12-15-27-26(18-23)28(32-19-31-27)30-17-16-20-6-8-21(9-7-20)22-10-13-25(14-11-22)33-24-4-2-1-3-5-24/h1-15,18-19H,16-17H2,(H,30,31,32)
InChIKeyVRNRRFWNBLLPTL-UHFFFAOYSA-N
MW435.50 g/mol
LogP6.88
Rot. Bonds7

About 6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine

6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 171351298) has the molecular formula C28H22FN3O and a molecular weight of 435.50 g/mol. Its IUPAC name is 6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine
PubChem CID171351298
Molecular FormulaC28H22FN3O
Molecular Weight435.50 g/mol
Exact Mass435.17
IUPAC Name6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine
SMILESFc1ccc2ncnc(NCCc3ccc(-c4ccc(Oc5ccccc5)cc4)cc3)c2c1
InChIInChI=1S/C28H22FN3O/c29-23-12-15-27-26(18-23)28(32-19-31-27)30-17-16-20-6-8-21(9-7-20)22-10-13-25(14-11-22)33-24-4-2-1-3-5-24/h1-15,18-19H,16-17H2,(H,30,31,32)
InChIKeyVRNRRFWNBLLPTL-UHFFFAOYSA-N
XLogP6.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 86356
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CID 5328015
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CID 9950868
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CID 509554
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CID 5329484
CID 5329484
CID 712152
CID 712152
CID 22624897
CID 22624897
CID 1330474
CID 1330474
CID 5328032
CID 5328032
CID 5328186
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CID 5329481
CID 5329481
CID 10406635
CID 10406635

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine (CID 171351298) is 6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine is Fc1ccc2ncnc(NCCc3ccc(-c4ccc(Oc5ccccc5)cc4)cc3)c2c1.
What is the InChIKey of 6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is VRNRRFWNBLLPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O/c29-23-12-15-27-26(18-23)28(32-19-31-27)30-17-16-20-6-8-21(9-7-20)22-10-13-25(14-11-22)33-24-4-2-1-3-5-24/h1-15,18-19H,16-17H2,(H,30,31,32).
What are the key properties of 6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine?
6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 435.50 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[2-[4-(4-phenoxyphenyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 171351298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).