4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol

C23H27FN4O4 — CID 118112043

IUPAC4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCNCC1CCCO1
InChIInChI=1S/C23H27FN4O4/c1-14-19(29)6-5-17(24)22(14)28-23-16-10-20(30-2)21(11-18(16)26-13-27-23)32-9-7-25-12-15-4-3-8-31-15/h5-6,10-11,13,15,25,29H,3-4,7-9,12H2,1-2H3,(H,26,27,28)
InChIKeyNXGYYJCJBADRDH-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.68
Rot. Bonds9

About 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol

4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol (PubChem CID 118112043) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol
PubChem CID118112043
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCNCC1CCCO1
InChIInChI=1S/C23H27FN4O4/c1-14-19(29)6-5-17(24)22(14)28-23-16-10-20(30-2)21(11-18(16)26-13-27-23)32-9-7-25-12-15-4-3-8-31-15/h5-6,10-11,13,15,25,29H,3-4,7-9,12H2,1-2H3,(H,26,27,28)
InChIKeyNXGYYJCJBADRDH-UHFFFAOYSA-N
XLogP3.68
TPSA97.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol with MolForge

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Related Compounds

4-fluoro-3-[[6-methoxy-7-(oxolan-2-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112194
4-fluoro-3-[[7-[2-(2-hydroxyethylamino)ethoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol
CID 118112124
4-fluoro-3-[[6-methoxy-7-[2-(2-morpholin-4-ylethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112199
3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol;hydrochloride
CID 118112107
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-(2-thiomorpholin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112000
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-[(3-methylimidazol-4-yl)methoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112060
2-[4-(6-fluoro-3-hydroxy-2-methylanilino)-6-methoxyquinazolin-7-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
CID 118112221
2,4-difluoro-3-[[6-methoxy-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]quinazolin-4-yl]amino]phenol
CID 118112203
6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine
CID 18762794
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol?
The IUPAC name of 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol (CID 118112043) is 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol is COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCNCC1CCCO1.
What is the InChIKey of 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol?
The InChIKey is NXGYYJCJBADRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-14-19(29)6-5-17(24)22(14)28-23-16-10-20(30-2)21(11-18(16)26-13-27-23)32-9-7-25-12-15-4-3-8-31-15/h5-6,10-11,13,15,25,29H,3-4,7-9,12H2,1-2H3,(H,26,27,28).
What are the key properties of 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol?
4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol has a molecular weight of 442.49 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[6-methoxy-7-[2-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 118112043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).