2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone

C23H26FN5O4 — CID 118112221

IUPAC2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC(=O)N1CCN(C)CC1
InChIInChI=1S/C23H26FN5O4/c1-14-18(30)5-4-16(24)22(14)27-23-15-10-19(32-3)20(11-17(15)25-13-26-23)33-12-21(31)29-8-6-28(2)7-9-29/h4-5,10-11,13,30H,6-9,12H2,1-3H3,(H,25,26,27)
InChIKeyFAIRQUJGXHFLPG-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.69
Rot. Bonds6

About 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone

2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 118112221) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID118112221
Molecular FormulaC23H26FN5O4
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC Name2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC(=O)N1CCN(C)CC1
InChIInChI=1S/C23H26FN5O4/c1-14-18(30)5-4-16(24)22(14)27-23-15-10-19(32-3)20(11-17(15)25-13-26-23)33-12-21(31)29-8-6-28(2)7-9-29/h4-5,10-11,13,30H,6-9,12H2,1-3H3,(H,25,26,27)
InChIKeyFAIRQUJGXHFLPG-UHFFFAOYSA-N
XLogP2.69
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol;hydrochloride
CID 118112107
4-fluoro-3-[[6-methoxy-7-(2-thiomorpholin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112000
4-fluoro-3-[[7-[2-(2-hydroxyethylamino)ethoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol
CID 118112124
4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112031
4-fluoro-3-[[6-methoxy-7-[(3-methylimidazol-4-yl)methoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112060
4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol
CID 118111975
4-fluoro-3-[[6-methoxy-7-[2-(2-morpholin-4-ylethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112199
4-fluoro-3-[[6-methoxy-7-(oxolan-2-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112194
4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112043
2,4-difluoro-3-[[6-methoxy-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]quinazolin-4-yl]amino]phenol
CID 118112203
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 11156323
2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
CID 11215409

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone (CID 118112221) is 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone is COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FAIRQUJGXHFLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-14-18(30)5-4-16(24)22(14)27-23-15-10-19(32-3)20(11-17(15)25-13-26-23)33-12-21(31)29-8-6-28(2)7-9-29/h4-5,10-11,13,30H,6-9,12H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 455.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 118112221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).