4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide

C44H34F2N8O4 — CID 123226609

IUPAC4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide
SMILESNC(=O)C(Nc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1)C(O)CN(N)c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1
InChIInChI=1S/C44H34F2N8O4/c45-28-13-21-32(22-14-28)57-30-17-9-26(10-18-30)39-34-5-1-3-7-36(34)49-43(51-39)52-41(42(47)56)38(55)25-54(48)44-50-37-8-4-2-6-35(37)40(53-44)27-11-19-31(20-12-27)58-33-23-15-29(46)16-24-33/h1-24,38,41,55H,25,48H2,(H2,47,56)(H,49,51,52)
InChIKeyRVZUVHSKWYITRP-UHFFFAOYSA-N
MW776.80 g/mol
LogP7.78
Rot. Bonds13

About 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide

4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide (PubChem CID 123226609) has the molecular formula C44H34F2N8O4 and a molecular weight of 776.80 g/mol. Its IUPAC name is 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide.

Molecular Properties

Compound Name4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide
PubChem CID123226609
Molecular FormulaC44H34F2N8O4
Molecular Weight776.80 g/mol
Exact Mass776.27
IUPAC Name4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide
SMILESNC(=O)C(Nc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1)C(O)CN(N)c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1
InChIInChI=1S/C44H34F2N8O4/c45-28-13-21-32(22-14-28)57-30-17-9-26(10-18-30)39-34-5-1-3-7-36(34)49-43(51-39)52-41(42(47)56)38(55)25-54(48)44-50-37-8-4-2-6-35(37)40(53-44)27-11-19-31(20-12-27)58-33-23-15-29(46)16-24-33/h1-24,38,41,55H,25,48H2,(H2,47,56)(H,49,51,52)
InChIKeyRVZUVHSKWYITRP-UHFFFAOYSA-N
XLogP7.78
TPSA174.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.80
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide with MolForge

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Related Compounds

2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]butanediamide
CID 66980134
2-(4-fluorophenyl)-2-[(4-phenylquinazolin-2-yl)amino]acetamide
CID 133476242
3-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]propane-1,2-diol
CID 66980131
4-(4-fluorophenyl)-N-methylquinazolin-2-amine
CID 156576968
2-(4-chlorophenyl)-3-(4-fluorophenoxy)quinoline-4-carboxylate
CID 7097759
2-[[4-(4-fluorophenoxy)pyrimidin-2-yl]amino]-3-methylpentanamide
CID 133416657
2-[2-(4-fluorophenyl)-4-methylquinolin-3-yl]acetic acid
CID 18073377
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56643700
1-methoxy-3-[methyl-(4-phenylquinazolin-2-yl)amino]propan-2-ol
CID 47069006
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide
CID 58797219
3-(4-fluorophenyl)cinnoline-4-carboxylic acid
CID 125493041
3-hydroxy-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid
CID 14498175

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide?
The IUPAC name of 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide (CID 123226609) is 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide.
What is the SMILES notation for 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide?
The canonical SMILES for 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide is NC(=O)C(Nc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1)C(O)CN(N)c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1.
What is the InChIKey of 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide?
The InChIKey is RVZUVHSKWYITRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F2N8O4/c45-28-13-21-32(22-14-28)57-30-17-9-26(10-18-30)39-34-5-1-3-7-36(34)49-43(51-39)52-41(42(47)56)38(55)25-54(48)44-50-37-8-4-2-6-35(37)40(53-44)27-11-19-31(20-12-27)58-33-23-15-29(46)16-24-33/h1-24,38,41,55H,25,48H2,(H2,47,56)(H,49,51,52).
What are the key properties of 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide?
4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide has a molecular weight of 776.80 g/mol, XLogP of 7.78, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-2-[[4-[4-(4-fluorophenoxy)phenyl]quinazolin-2-yl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 123226609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).