4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol

C22H27FN4O4 — CID 118111975

IUPAC4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN(C)CCO
InChIInChI=1S/C22H27FN4O4/c1-14-18(29)6-5-16(23)21(14)26-22-15-11-19(30-3)20(12-17(15)24-13-25-22)31-10-4-7-27(2)8-9-28/h5-6,11-13,28-29H,4,7-10H2,1-3H3,(H,24,25,26)
InChIKeyOUYRCRDXPXFMQL-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.23
Rot. Bonds10

About 4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol

4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol (PubChem CID 118111975) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol
PubChem CID118111975
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Name4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN(C)CCO
InChIInChI=1S/C22H27FN4O4/c1-14-18(29)6-5-16(23)21(14)26-22-15-11-19(30-3)20(12-17(15)24-13-25-22)31-10-4-7-27(2)8-9-28/h5-6,11-13,28-29H,4,7-10H2,1-3H3,(H,24,25,26)
InChIKeyOUYRCRDXPXFMQL-UHFFFAOYSA-N
XLogP3.23
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[[7-[2-(2-hydroxyethylamino)ethoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol
CID 118112124
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-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112031
2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
CID 118112221
4-fluoro-3-[[6-methoxy-7-[(3-methylimidazol-4-yl)methoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112060
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
N-(2,4-difluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077494
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
2,4-difluoro-3-[[6-methoxy-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]quinazolin-4-yl]amino]phenol
CID 118112203

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol?
The IUPAC name of 4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol (CID 118111975) is 4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol is COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN(C)CCO.
What is the InChIKey of 4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol?
The InChIKey is OUYRCRDXPXFMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-14-18(29)6-5-16(23)21(14)26-22-15-11-19(30-3)20(12-17(15)24-13-25-22)31-10-4-7-27(2)8-9-28/h5-6,11-13,28-29H,4,7-10H2,1-3H3,(H,24,25,26).
What are the key properties of 4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol?
4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol has a molecular weight of 430.48 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 118111975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).