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

C27H34F2N6O4 — CID 123797898

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

1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-[2-(1-amino-3-methoxypropan-2-yl)-4-fluorophenyl]propan-1-one (PubChem CID 123797898) has the molecular formula C27H34F2N6O4 and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-[2-(1-amino-3-methoxypropan-2-yl)-4-fluorophenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-[2-(1-amino-3-methoxypropan-2-yl)-4-fluorophenyl]propan-1-one
• PubChem CID: 123797898
• Molecular Formula: C27H34F2N6O4
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.26
• IUPAC Name: 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-[2-(1-amino-3-methoxypropan-2-yl)-4-fluorophenyl]propan-1-one
• SMILES: COCC(CN)c1cc(F)ccc1CCC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1
• InChI: InChI=1S/C27H34F2N6O4/c1-37-15-17(14-30)19-12-18(28)6-4-16(19)5-7-22(36)34-8-10-35(11-9-34)27-32-24-20(26(31)33-27)13-21(38-2)25(39-3)23(24)29/h4,6,12-13,17H,5,7-11,14-15,30H2,1-3H3,(H2,31,32,33)
• InChIKey: VSAJVOYDRZZENL-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 129.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-[2-(1-amino-3-methoxypropan-2-yl)-4-fluorophenyl]propan-1-one (CID 123797898) is 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-[2-(1-amino-3-methoxypropan-2-yl)-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-[2-(1-amino-3-methoxypropan-2-yl)-4-fluorophenyl]propan-1-one?

The canonical SMILES for 1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-[2-(1-amino-3-methoxypropan-2-yl)-4-fluorophenyl]propan-1-one is COCC(CN)c1cc(F)ccc1CCC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1.

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

The InChIKey is VSAJVOYDRZZENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O4/c1-37-15-17(14-30)19-12-18(28)6-4-16(19)5-7-22(36)34-8-10-35(11-9-34)27-32-24-20(26(31)33-27)13-21(38-2)25(39-3)23(24)29/h4,6,12-13,17H,5,7-11,14-15,30H2,1-3H3,(H2,31,32,33).

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

1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-[2-(1-amino-3-methoxypropan-2-yl)-4-fluorophenyl]propan-1-one has a molecular weight of 544.60 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-[2-(1-amino-3-methoxypropan-2-yl)-4-fluorophenyl]propan-1-one is sourced from PubChem (CID 123797898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).