[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate

C28H32F3N5O4 — CID 167197384

About [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 167197384) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 167197384
• Molecular Formula: C28H32F3N5O4
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.24
• IUPAC Name: [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: COc1cc2nc(C)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CCC2(CCOC2)CC1
• InChI: InChI=1S/C28H32F3N5O4/c1-16(18-10-19(28(29,30)31)12-20(32)11-18)33-25-21-13-24(23(38-3)14-22(21)34-17(2)35-25)40-26(37)36-7-4-27(5-8-36)6-9-39-15-27/h10-14,16H,4-9,15,32H2,1-3H3,(H,33,34,35)
• InChIKey: OAICDXZHDFSBMY-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 111.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 167197384) is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate is COc1cc2nc(C)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CCC2(CCOC2)CC1.

What is the InChIKey of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is OAICDXZHDFSBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-16(18-10-19(28(29,30)31)12-20(32)11-18)33-25-21-13-24(23(38-3)14-22(21)34-17(2)35-25)40-26(37)36-7-4-27(5-8-36)6-9-39-15-27/h10-14,16H,4-9,15,32H2,1-3H3,(H,33,34,35).

What are the key properties of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate?

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 559.59 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] 2-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 167197384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).