ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate

C33H35FN6O4 — CID 59553386

About ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 59553386) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 59553386
• Molecular Formula: C33H35FN6O4
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.27
• IUPAC Name: ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)CC1
• InChI: InChI=1S/C33H35FN6O4/c1-2-43-33(42)40-18-16-39(17-19-40)32-35-13-12-30(37-32)44-29-11-10-28(26-8-4-5-9-27(26)29)36-31(41)23-20-24(34)22-25(21-23)38-14-6-3-7-15-38/h4-5,8-13,20-22H,2-3,6-7,14-19H2,1H3,(H,36,41)
• InChIKey: MEYLULZAIZVBIU-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate (CID 59553386) is ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)CC1.

What is the InChIKey of ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is MEYLULZAIZVBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-2-43-33(42)40-18-16-39(17-19-40)32-35-13-12-30(37-32)44-29-11-10-28(26-8-4-5-9-27(26)29)36-31(41)23-20-24(34)22-25(21-23)38-14-6-3-7-15-38/h4-5,8-13,20-22H,2-3,6-7,14-19H2,1H3,(H,36,41).

What are the key properties of ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate?

ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 598.68 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59553386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).