2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

C25H25F3N4O5 — CID 166065008

About 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (PubChem CID 166065008) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
• PubChem CID: 166065008
• Molecular Formula: C25H25F3N4O5
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
• SMILES: COc1cc2nc(C3CC3)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
• InChI: InChI=1S/C25H25F3N4O5/c1-13(15-7-16(25(26,27)28)9-17(8-15)32(33)34)29-24-19-10-22(37-18-5-6-36-12-18)21(35-2)11-20(19)30-23(31-24)14-3-4-14/h7-11,13-14,18H,3-6,12H2,1-2H3,(H,29,30,31)/t13-,18+/m1/s1
• InChIKey: SBIOMNDPQKWIGD-ACJLOTCBSA-N
• XLogP: 5.78
• TPSA: 108.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?

The IUPAC name of 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (CID 166065008) is 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.

What is the SMILES notation for 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?

The canonical SMILES for 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is COc1cc2nc(C3CC3)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1.

What is the InChIKey of 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?

The InChIKey is SBIOMNDPQKWIGD-ACJLOTCBSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-13(15-7-16(25(26,27)28)9-17(8-15)32(33)34)29-24-19-10-22(37-18-5-6-36-12-18)21(35-2)11-20(19)30-23(31-24)14-3-4-14/h7-11,13-14,18H,3-6,12H2,1-2H3,(H,29,30,31)/t13-,18+/m1/s1.

What are the key properties of 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?

2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine has a molecular weight of 518.49 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 166065008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).