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

C35H39FN6O4 — CID 59553114

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

tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 59553114) has the molecular formula C35H39FN6O4 and a molecular weight of 626.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 59553114
• Molecular Formula: C35H39FN6O4
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.30
• IUPAC Name: tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCCCC5)c4)c4ccccc34)n2)CC1
• InChI: InChI=1S/C35H39FN6O4/c1-35(2,3)46-34(44)42-19-17-41(18-20-42)33-37-14-13-31(39-33)45-30-12-11-29(27-9-5-6-10-28(27)30)38-32(43)24-21-25(36)23-26(22-24)40-15-7-4-8-16-40/h5-6,9-14,21-23H,4,7-8,15-20H2,1-3H3,(H,38,43)
• InChIKey: YJDKXTXVEPPDFT-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate (CID 59553114) is tert-butyl 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 tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate?

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

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

The InChIKey is YJDKXTXVEPPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O4/c1-35(2,3)46-34(44)42-19-17-41(18-20-42)33-37-14-13-31(39-33)45-30-12-11-29(27-9-5-6-10-28(27)30)38-32(43)24-21-25(36)23-26(22-24)40-15-7-4-8-16-40/h5-6,9-14,21-23H,4,7-8,15-20H2,1-3H3,(H,38,43).

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

tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 626.73 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59553114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).