7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine

C22H23BrFN5O — CID 165120405

IUPAC7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine
SMILESC=Cc1c(N=C)ccc(Nc2ncnc3cc(Br)cc(OC(C)C(C)NC)c23)c1F
InChIInChI=1S/C22H23BrFN5O/c1-6-15-16(26-5)7-8-17(21(15)24)29-22-20-18(27-11-28-22)9-14(23)10-19(20)30-13(3)12(2)25-4/h6-13,25H,1,5H2,2-4H3,(H,27,28,29)
InChIKeyBWQYCTQENVAUEZ-UHFFFAOYSA-N
MW472.36 g/mol
LogP5.63
Rot. Bonds8

About 7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine

7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine (PubChem CID 165120405) has the molecular formula C22H23BrFN5O and a molecular weight of 472.36 g/mol. Its IUPAC name is 7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine
PubChem CID165120405
Molecular FormulaC22H23BrFN5O
Molecular Weight472.36 g/mol
Exact Mass471.11
IUPAC Name7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine
SMILESC=Cc1c(N=C)ccc(Nc2ncnc3cc(Br)cc(OC(C)C(C)NC)c23)c1F
InChIInChI=1S/C22H23BrFN5O/c1-6-15-16(26-5)7-8-17(21(15)24)29-22-20-18(27-11-28-22)9-14(23)10-19(20)30-13(3)12(2)25-4/h6-13,25H,1,5H2,2-4H3,(H,27,28,29)
InChIKeyBWQYCTQENVAUEZ-UHFFFAOYSA-N
XLogP5.63
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[1-(methylamino)propan-2-yloxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120220
7-bromo-5-[(2S,3S)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)quinazolin-4-amine
CID 165120608
7-bromo-N-(3-chloro-2,4-difluorophenyl)-5-[1-(1-methylindol-2-yl)ethoxy]quinazolin-4-amine
CID 172621887
7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine
CID 165120441
2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 123694247
7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
CID 165120623
(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide
CID 163867053
5-[1-(dimethylamino)propan-2-yloxy]-N-[3-ethenyl-4-(methylideneamino)phenyl]-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-4-amine
CID 165120592
5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
CID 165120699
7-bromo-N-(5-fluoroquinolin-6-yl)-5-[(3R)-1-methylpiperidin-3-yl]oxyquinazolin-4-amine
CID 165120430
(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid
CID 130404372
3-[(5,7-dimethoxyquinazolin-4-yl)amino]-N-methyl-4-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
CID 52935457

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine?
The IUPAC name of 7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine (CID 165120405) is 7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine.
What is the SMILES notation for 7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine?
The canonical SMILES for 7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine is C=Cc1c(N=C)ccc(Nc2ncnc3cc(Br)cc(OC(C)C(C)NC)c23)c1F.
What is the InChIKey of 7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine?
The InChIKey is BWQYCTQENVAUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN5O/c1-6-15-16(26-5)7-8-17(21(15)24)29-22-20-18(27-11-28-22)9-14(23)10-19(20)30-13(3)12(2)25-4/h6-13,25H,1,5H2,2-4H3,(H,27,28,29).
What are the key properties of 7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine?
7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine has a molecular weight of 472.36 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[3-ethenyl-2-fluoro-4-(methylideneamino)phenyl]-5-[3-(methylamino)butan-2-yloxy]quinazolin-4-amine is sourced from PubChem (CID 165120405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).