(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid

C19H17BrFN3O4 — CID 130404372

IUPAC(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid
SMILESCOc1c(Br)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)O)c2c1C
InChIInChI=1S/C19H17BrFN3O4/c1-9-16-14(7-12(20)17(9)27-3)22-8-23-18(16)24-13-5-4-11(21)6-15(13)28-10(2)19(25)26/h4-8,10H,1-3H3,(H,25,26)(H,22,23,24)/t10-/m1/s1
InChIKeyBOJPTKKHHFQZOI-SNVBAGLBSA-N
MW450.26 g/mol
LogP4.44
Rot. Bonds6

About (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid

(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid (PubChem CID 130404372) has the molecular formula C19H17BrFN3O4 and a molecular weight of 450.26 g/mol. Its IUPAC name is (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid
PubChem CID130404372
Molecular FormulaC19H17BrFN3O4
Molecular Weight450.26 g/mol
Exact Mass449.04
IUPAC Name(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid
SMILESCOc1c(Br)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)O)c2c1C
InChIInChI=1S/C19H17BrFN3O4/c1-9-16-14(7-12(20)17(9)27-3)22-8-23-18(16)24-13-5-4-11(21)6-15(13)28-10(2)19(25)26/h4-8,10H,1-3H3,(H,25,26)(H,22,23,24)/t10-/m1/s1
InChIKeyBOJPTKKHHFQZOI-SNVBAGLBSA-N
XLogP4.44
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.26
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenol
CID 118498229
2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid
CID 137369389
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514
2-[2-[(7-amino-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]acetamide
CID 139397318
2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 123694247
(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide
CID 163867053
4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine
CID 144956164
methyl 4-[2-[1-[amino(ethyl)amino]-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67394223
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
4-N-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluorophenyl]-5-methylquinazoline-4,7-diamine
CID 134269464
(2R)-N-(cyanomethyl)-2-[2-[[7-[(3,3-dimethyl-1-oxo-1λ6-thiacyclobut-4-en-1-yl)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]propanamide
CID 123894754
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid (CID 130404372) is (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid is COc1c(Br)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)O)c2c1C.
What is the InChIKey of (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid?
The InChIKey is BOJPTKKHHFQZOI-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H17BrFN3O4/c1-9-16-14(7-12(20)17(9)27-3)22-8-23-18(16)24-13-5-4-11(21)6-15(13)28-10(2)19(25)26/h4-8,10H,1-3H3,(H,25,26)(H,22,23,24)/t10-/m1/s1.
What are the key properties of (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid?
(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid has a molecular weight of 450.26 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid is sourced from PubChem (CID 130404372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).