[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone

C24H26F4N6O2 — CID 164550475

About [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone

[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone (PubChem CID 164550475) has the molecular formula C24H26F4N6O2 and a molecular weight of 506.50 g/mol. Its IUPAC name is [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone
• PubChem CID: 164550475
• Molecular Formula: C24H26F4N6O2
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.21
• IUPAC Name: [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone
• SMILES: CNc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)nc(C)nc2cc1C(=O)N1CCOCC1
• InChI: InChI=1S/C24H26F4N6O2/c1-12(15-8-14(29)9-18(21(15)25)24(26,27)28)31-22-16-10-19(30-3)17(11-20(16)32-13(2)33-22)23(35)34-4-6-36-7-5-34/h8-12,30H,4-7,29H2,1-3H3,(H,31,32,33)/t12-/m1/s1
• InChIKey: KKZUWRAHNFCAGF-GFCCVEGCSA-N
• XLogP: 4.37
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone (CID 164550475) is [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone is CNc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3F)nc(C)nc2cc1C(=O)N1CCOCC1.

What is the InChIKey of [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone?

The InChIKey is KKZUWRAHNFCAGF-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H26F4N6O2/c1-12(15-8-14(29)9-18(21(15)25)24(26,27)28)31-22-16-10-19(30-3)17(11-20(16)32-13(2)33-22)23(35)34-4-6-36-7-5-34/h8-12,30H,4-7,29H2,1-3H3,(H,31,32,33)/t12-/m1/s1.

What are the key properties of [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone?

[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 506.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-(methylamino)quinazolin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 164550475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).