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

C23H27FN4O3 — CID 118112082

IUPAC4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H27FN4O3/c1-15-19(29)7-6-17(24)22(15)27-23-16-12-20(30-2)21(13-18(16)25-14-26-23)31-11-5-10-28-8-3-4-9-28/h6-7,12-14,29H,3-5,8-11H2,1-2H3,(H,25,26,27)
InChIKeyNULPHCWCUXSUMK-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.40
Rot. Bonds8

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

4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol (PubChem CID 118112082) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol
PubChem CID118112082
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol
SMILESCOc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H27FN4O3/c1-15-19(29)7-6-17(24)22(15)27-23-16-12-20(30-2)21(13-18(16)25-14-26-23)31-11-5-10-28-8-3-4-9-28/h6-7,12-14,29H,3-5,8-11H2,1-2H3,(H,25,26,27)
InChIKeyNULPHCWCUXSUMK-UHFFFAOYSA-N
XLogP4.40
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol?
The IUPAC name of 4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol (CID 118112082) is 4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol is COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol?
The InChIKey is NULPHCWCUXSUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-15-19(29)7-6-17(24)22(15)27-23-16-12-20(30-2)21(13-18(16)25-14-26-23)31-11-5-10-28-8-3-4-9-28/h6-7,12-14,29H,3-5,8-11H2,1-2H3,(H,25,26,27).
What are the key properties of 4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol?
4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol has a molecular weight of 426.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 118112082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).