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

C25H30F2N6O3 — CID 72709860

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

1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one (PubChem CID 72709860) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
• PubChem CID: 72709860
• Molecular Formula: C25H30F2N6O3
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.23
• IUPAC Name: 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one
• SMILES: CCNC(CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C25H30F2N6O3/c1-4-29-18(15-5-7-16(26)8-6-15)14-20(34)32-9-11-33(12-10-32)25-30-22-17(24(28)31-25)13-19(35-2)23(36-3)21(22)27/h5-8,13,18,29H,4,9-12,14H2,1-3H3,(H2,28,30,31)
• InChIKey: KBXQLSIBVLBIHO-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one (CID 72709860) is 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one.

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

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

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

The InChIKey is KBXQLSIBVLBIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-4-29-18(15-5-7-16(26)8-6-15)14-20(34)32-9-11-33(12-10-32)25-30-22-17(24(28)31-25)13-19(35-2)23(36-3)21(22)27/h5-8,13,18,29H,4,9-12,14H2,1-3H3,(H2,28,30,31).

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

1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one has a molecular weight of 500.55 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 72709860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).