8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine

C28H31FN6O2 — CID 175013761

IUPAC8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine
SMILESCN(C)CCOc1ccc(F)c(-c2cccc3c(N)nc(Nc4ccc(C5CNCCO5)cc4)nc23)c1
InChIInChI=1S/C28H31FN6O2/c1-35(2)13-15-36-20-10-11-24(29)23(16-20)21-4-3-5-22-26(21)33-28(34-27(22)30)32-19-8-6-18(7-9-19)25-17-31-12-14-37-25/h3-11,16,25,31H,12-15,17H2,1-2H3,(H3,30,32,33,34)
InChIKeyFZDISYJFEANGLD-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.36
Rot. Bonds8

About 8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine

8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine (PubChem CID 175013761) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine
PubChem CID175013761
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine
SMILESCN(C)CCOc1ccc(F)c(-c2cccc3c(N)nc(Nc4ccc(C5CNCCO5)cc4)nc23)c1
InChIInChI=1S/C28H31FN6O2/c1-35(2)13-15-36-20-10-11-24(29)23(16-20)21-4-3-5-22-26(21)33-28(34-27(22)30)32-19-8-6-18(7-9-19)25-17-31-12-14-37-25/h3-11,16,25,31H,12-15,17H2,1-2H3,(H3,30,32,33,34)
InChIKeyFZDISYJFEANGLD-UHFFFAOYSA-N
XLogP4.36
TPSA97.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine?
The IUPAC name of 8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine (CID 175013761) is 8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine is CN(C)CCOc1ccc(F)c(-c2cccc3c(N)nc(Nc4ccc(C5CNCCO5)cc4)nc23)c1.
What is the InChIKey of 8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine?
The InChIKey is FZDISYJFEANGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-35(2)13-15-36-20-10-11-24(29)23(16-20)21-4-3-5-22-26(21)33-28(34-27(22)30)32-19-8-6-18(7-9-19)25-17-31-12-14-37-25/h3-11,16,25,31H,12-15,17H2,1-2H3,(H3,30,32,33,34).
What are the key properties of 8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine?
8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine has a molecular weight of 502.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]-2-N-(4-morpholin-2-ylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 175013761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).