(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide

C21H20BrF3N4O3 — CID 163867053

IUPAC(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide
SMILESCOc1cc(Br)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC(C)(F)F)c12
InChIInChI=1S/C21H20BrF3N4O3/c1-11(20(30)26-9-21(2,24)25)32-16-8-13(23)4-5-14(16)29-19-18-15(27-10-28-19)6-12(22)7-17(18)31-3/h4-8,10-11H,9H2,1-3H3,(H,26,30)(H,27,28,29)/t11-/m1/s1
InChIKeyPHNVCGLMVOEDTM-LLVKDONJSA-N
MW513.31 g/mol
LogP4.82
Rot. Bonds8

About (2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide

(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide (PubChem CID 163867053) has the molecular formula C21H20BrF3N4O3 and a molecular weight of 513.31 g/mol. Its IUPAC name is (2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide
PubChem CID163867053
Molecular FormulaC21H20BrF3N4O3
Molecular Weight513.31 g/mol
Exact Mass512.07
IUPAC Name(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide
SMILESCOc1cc(Br)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC(C)(F)F)c12
InChIInChI=1S/C21H20BrF3N4O3/c1-11(20(30)26-9-21(2,24)25)32-16-8-13(23)4-5-14(16)29-19-18-15(27-10-28-19)6-12(22)7-17(18)31-3/h4-8,10-11H,9H2,1-3H3,(H,26,30)(H,27,28,29)/t11-/m1/s1
InChIKeyPHNVCGLMVOEDTM-LLVKDONJSA-N
XLogP4.82
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.31
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 123694247
(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid
CID 130404372
(2R)-2-[2-[[5-cyclopropyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 123347769
2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid
CID 137369389
3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide
CID 123825645
(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
4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-N-(2-hydroxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413233
2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide
CID 123897315
(2-amino-2-oxoethyl) 4-[2-[1-(2-aminoethylamino)-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67393685
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine
CID 158730802
2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane
CID 144956191

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide?
The IUPAC name of (2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide (CID 163867053) is (2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide.
What is the SMILES notation for (2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide?
The canonical SMILES for (2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide is COc1cc(Br)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCC(C)(F)F)c12.
What is the InChIKey of (2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide?
The InChIKey is PHNVCGLMVOEDTM-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20BrF3N4O3/c1-11(20(30)26-9-21(2,24)25)32-16-8-13(23)4-5-14(16)29-19-18-15(27-10-28-19)6-12(22)7-17(18)31-3/h4-8,10-11H,9H2,1-3H3,(H,26,30)(H,27,28,29)/t11-/m1/s1.
What are the key properties of (2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide?
(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide has a molecular weight of 513.31 g/mol, XLogP of 4.82, 8 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-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide is sourced from PubChem (CID 163867053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).