[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate

C26H29F3N6O4 — CID 167197066

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate (PubChem CID 167197066) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate
• PubChem CID: 167197066
• Molecular Formula: C26H29F3N6O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.22
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate
• SMILES: COc1cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CCN(C2COC2)CC1
• InChI: InChI=1S/C26H29F3N6O4/c1-15-32-21-11-22(37-2)23(39-25(36)35-5-3-34(4-6-35)19-13-38-14-19)10-20(21)24(33-15)31-12-16-7-17(26(27,28)29)9-18(30)8-16/h7-11,19H,3-6,12-14,30H2,1-2H3,(H,31,32,33)
• InChIKey: UUYBCCKJKLXWDV-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 115.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate?

The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate (CID 167197066) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate.

What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate?

The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate is COc1cc2nc(C)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CCN(C2COC2)CC1.

What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate?

The InChIKey is UUYBCCKJKLXWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-15-32-21-11-22(37-2)23(39-25(36)35-5-3-34(4-6-35)19-13-38-14-19)10-20(21)24(33-15)31-12-16-7-17(26(27,28)29)9-18(30)8-16/h7-11,19H,3-6,12-14,30H2,1-2H3,(H,31,32,33).

What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate has a molecular weight of 546.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] 4-(oxetan-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167197066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).