4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol

C25H31FN4O4 — CID 118112031

IUPAC4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCC(OC)CC1
InChIInChI=1S/C25H31FN4O4/c1-16-21(31)6-5-19(26)24(16)29-25-18-13-22(33-3)23(14-20(18)27-15-28-25)34-12-4-9-30-10-7-17(32-2)8-11-30/h5-6,13-15,17,31H,4,7-12H2,1-3H3,(H,27,28,29)
InChIKeyOXGYFEKBLBIRRP-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.41
Rot. Bonds9

About 4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol

4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol (PubChem CID 118112031) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol
PubChem CID118112031
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCC(OC)CC1
InChIInChI=1S/C25H31FN4O4/c1-16-21(31)6-5-19(26)24(16)29-25-18-13-22(33-3)23(14-20(18)27-15-28-25)34-12-4-9-30-10-7-17(32-2)8-11-30/h5-6,13-15,17,31H,4,7-12H2,1-3H3,(H,27,28,29)
InChIKeyOXGYFEKBLBIRRP-UHFFFAOYSA-N
XLogP4.41
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
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-[[6-methoxy-7-(2-thiomorpholin-4-ylethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112000
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-[[7-[2-(2-hydroxyethylamino)ethoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol
CID 118112124
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
4-fluoro-3-[[7-[3-[2-hydroxyethyl(methyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-2-methylphenol
CID 118111975
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-(oxolan-2-ylmethoxy)quinazolin-4-yl]amino]-2-methylphenol
CID 118112194
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-(oxolan-2-ylmethylamino)ethoxy]quinazolin-4-yl]amino]-2-methylphenol
CID 118112043
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 21260290
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol?
The IUPAC name of 4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol (CID 118112031) is 4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol is COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCC(OC)CC1.
What is the InChIKey of 4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol?
The InChIKey is OXGYFEKBLBIRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-16-21(31)6-5-19(26)24(16)29-25-18-13-22(33-3)23(14-20(18)27-15-28-25)34-12-4-9-30-10-7-17(32-2)8-11-30/h5-6,13-15,17,31H,4,7-12H2,1-3H3,(H,27,28,29).
What are the key properties of 4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol?
4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol has a molecular weight of 470.55 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[6-methoxy-7-[3-(4-methoxypiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 118112031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).