N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine

C30H24F4N4O3S — CID 154380781

About N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine

N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine (PubChem CID 154380781) has the molecular formula C30H24F4N4O3S and a molecular weight of 596.61 g/mol. Its IUPAC name is N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 154380781
• Molecular Formula: C30H24F4N4O3S
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.15
• IUPAC Name: N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine
• SMILES: O=S1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(C(F)(F)F)c5)c4c3)o2)C1
• InChI: InChI=1S/C30H24F4N4O3S/c31-21-3-1-2-19(12-21)16-40-28-8-5-22(14-25(28)30(32,33)34)37-29-24-13-20(4-7-26(24)35-17-36-29)27-9-6-23(41-27)15-38-10-11-42(39)18-38/h1-9,12-14,17H,10-11,15-16,18H2,(H,35,36,37)
• InChIKey: VVTHWLQGJISRLT-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine (CID 154380781) is N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine is O=S1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(C(F)(F)F)c5)c4c3)o2)C1.

What is the InChIKey of N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is VVTHWLQGJISRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N4O3S/c31-21-3-1-2-19(12-21)16-40-28-8-5-22(14-25(28)30(32,33)34)37-29-24-13-20(4-7-26(24)35-17-36-29)27-9-6-23(41-27)15-38-10-11-42(39)18-38/h1-9,12-14,17H,10-11,15-16,18H2,(H,35,36,37).

What are the key properties of N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine?

N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 596.61 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-[5-[(1-oxo-1,3-thiazolidin-3-yl)methyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 154380781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).