7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine

C22H17BrF2N4O2 — CID 165120623

IUPAC7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
SMILESC[C@@H](Oc1cc(Br)cc2ncnc(Nc3cc(F)c4ncccc4c3F)c12)C1COC1
InChIInChI=1S/C22H17BrF2N4O2/c1-11(12-8-30-9-12)31-18-6-13(23)5-16-19(18)22(28-10-27-16)29-17-7-15(24)21-14(20(17)25)3-2-4-26-21/h2-7,10-12H,8-9H2,1H3,(H,27,28,29)/t11-/m1/s1
InChIKeyRHPHLXAYIHTZPZ-LLVKDONJSA-N
MW487.30 g/mol
LogP5.38
Rot. Bonds5

About 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine

7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine (PubChem CID 165120623) has the molecular formula C22H17BrF2N4O2 and a molecular weight of 487.30 g/mol. Its IUPAC name is 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
PubChem CID165120623
Molecular FormulaC22H17BrF2N4O2
Molecular Weight487.30 g/mol
Exact Mass486.05
IUPAC Name7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
SMILESC[C@@H](Oc1cc(Br)cc2ncnc(Nc3cc(F)c4ncccc4c3F)c12)C1COC1
InChIInChI=1S/C22H17BrF2N4O2/c1-11(12-8-30-9-12)31-18-6-13(23)5-16-19(18)22(28-10-27-16)29-17-7-15(24)21-14(20(17)25)3-2-4-26-21/h2-7,10-12H,8-9H2,1H3,(H,27,28,29)/t11-/m1/s1
InChIKeyRHPHLXAYIHTZPZ-LLVKDONJSA-N
XLogP5.38
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.30
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine
CID 165120441
7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine
CID 165120608
N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120422
N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
CID 165120613
7-bromo-N-(5-fluoroquinolin-6-yl)-5-[(3R)-1-methylpiperidin-3-yl]oxyquinazolin-4-amine
CID 165120430
7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine
CID 172621887
5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120699
N-[7-[(E)-1-amino-2-methoxy-3-methyliminoprop-1-enyl]-5-[1-(oxetan-3-yl)ethoxy]quinazolin-4-yl]-7-fluoro-1,3-benzothiazol-6-amine
CID 171088827
1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-2-one
CID 165120308
(2S)-2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
CID 165120670
7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine
CID 165120405
ethane;2-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-N,N-dimethylpropanamide
CID 165120415

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine?
The IUPAC name of 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine (CID 165120623) is 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine.
What is the SMILES notation for 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine?
The canonical SMILES for 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine is C[C@@H](Oc1cc(Br)cc2ncnc(Nc3cc(F)c4ncccc4c3F)c12)C1COC1.
What is the InChIKey of 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine?
The InChIKey is RHPHLXAYIHTZPZ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H17BrF2N4O2/c1-11(12-8-30-9-12)31-18-6-13(23)5-16-19(18)22(28-10-27-16)29-17-7-15(24)21-14(20(17)25)3-2-4-26-21/h2-7,10-12H,8-9H2,1H3,(H,27,28,29)/t11-/m1/s1.
What are the key properties of 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine?
7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine has a molecular weight of 487.30 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 165120623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).