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

C₃₀H₂₉F₃N₄O₃ — CID 155567496

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

[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 155567496) has the molecular formula C₃₀H₂₉F₃N₄O₃ and a molecular weight of 550.58 g/mol. Its IUPAC name is [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 155567496
• Molecular Formula: C₃₀H₂₉F₃N₄O₃
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.22
• IUPAC Name: [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C30H29F3N4O3/c1-18(22-5-4-6-23(15-22)30(31,32)33)34-28-25-16-24(27(39-3)17-26(25)35-19(2)36-28)20-7-9-21(10-8-20)29(38)37-11-13-40-14-12-37/h4-10,15-18H,11-14H2,1-3H3,(H,34,35,36)/t18-/m1/s1
• InChIKey: LFXBLUZNMRJNAK-GOSISDBHSA-N
• XLogP: 6.28
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone (CID 155567496) is [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone.

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

The canonical SMILES for [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N2CCOCC2)cc1.

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

The InChIKey is LFXBLUZNMRJNAK-GOSISDBHSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-18(22-5-4-6-23(15-22)30(31,32)33)34-28-25-16-24(27(39-3)17-26(25)35-19(2)36-28)20-7-9-21(10-8-20)29(38)37-11-13-40-14-12-37/h4-10,15-18H,11-14H2,1-3H3,(H,34,35,36)/t18-/m1/s1.

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

[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 550.58 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155567496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155567496 — identifiers, structure, computed properties (public domain)

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