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

C20H17BrF4N4O3 — CID 123694247

IUPAC2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOc1cc(Br)cc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)NCC(F)(F)F)c12
InChIInChI=1S/C20H17BrF4N4O3/c1-10(19(30)26-8-20(23,24)25)32-15-7-12(22)3-4-13(15)29-18-17-14(27-9-28-18)5-11(21)6-16(17)31-2/h3-7,9-10H,8H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeySWFPJWPSIZOVPS-UHFFFAOYSA-N
MW517.28 g/mol
LogP4.73
Rot. Bonds7

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

2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 123694247) has the molecular formula C20H17BrF4N4O3 and a molecular weight of 517.28 g/mol. Its IUPAC name is 2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID123694247
Molecular FormulaC20H17BrF4N4O3
Molecular Weight517.28 g/mol
Exact Mass516.04
IUPAC Name2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCOc1cc(Br)cc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)NCC(F)(F)F)c12
InChIInChI=1S/C20H17BrF4N4O3/c1-10(19(30)26-8-20(23,24)25)32-15-7-12(22)3-4-13(15)29-18-17-14(27-9-28-18)5-11(21)6-16(17)31-2/h3-7,9-10H,8H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeySWFPJWPSIZOVPS-UHFFFAOYSA-N
XLogP4.73
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.28
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide
CID 163867053
(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
(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid
CID 130404372
2-[7-bromo-4-[4-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)anilino]-5-methylquinazolin-6-yl]acetic acid
CID 137369389
(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
2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane
CID 144956191
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
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
bis((3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan);(2R)-2-[2-[[5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxyquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-methoxy-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;5-fluoro-2-[[6-methoxy-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenol;methanol
CID 160755842
(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
(2R)-2-[5-fluoro-2-[[5-fluoro-7-[(1-methylidenethietan-1-ylidene)amino]quinazolin-4-yl]methyl]phenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 161157318

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide (CID 123694247) is 2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide is COc1cc(Br)cc2ncnc(Nc3ccc(F)cc3OC(C)C(=O)NCC(F)(F)F)c12.
What is the InChIKey of 2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is SWFPJWPSIZOVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF4N4O3/c1-10(19(30)26-8-20(23,24)25)32-15-7-12(22)3-4-13(15)29-18-17-14(27-9-28-18)5-11(21)6-16(17)31-2/h3-7,9-10H,8H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of 2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide?
2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 517.28 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 123694247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).