(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one

C26H32F2N6O4 — CID 118053485

About (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one

(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one (PubChem CID 118053485) has the molecular formula C26H32F2N6O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one
• PubChem CID: 118053485
• Molecular Formula: C26H32F2N6O4
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.25
• IUPAC Name: (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one
• SMILES: COCCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C26H32F2N6O4/c1-36-13-8-30-19(16-4-6-17(27)7-5-16)15-21(35)33-9-11-34(12-10-33)26-31-23-18(25(29)32-26)14-20(37-2)24(38-3)22(23)28/h4-7,14,19,30H,8-13,15H2,1-3H3,(H2,29,31,32)/t19-/m1/s1
• InChIKey: DDEAUMTYGWOPRL-LJQANCHMSA-N
• XLogP: 2.52
• TPSA: 115.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one?

The IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one (CID 118053485) is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one.

What is the SMILES notation for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one?

The canonical SMILES for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one is COCCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.

What is the InChIKey of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one?

The InChIKey is DDEAUMTYGWOPRL-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32F2N6O4/c1-36-13-8-30-19(16-4-6-17(27)7-5-16)15-21(35)33-9-11-34(12-10-33)26-31-23-18(25(29)32-26)14-20(37-2)24(38-3)22(23)28/h4-7,14,19,30H,8-13,15H2,1-3H3,(H2,29,31,32)/t19-/m1/s1.

What are the key properties of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one?

(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one has a molecular weight of 530.58 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)-3-(2-methoxyethylamino)propan-1-one is sourced from PubChem (CID 118053485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).