tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C37H39FN6O5S — CID 175023512

About tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 175023512) has the molecular formula C37H39FN6O5S and a molecular weight of 698.82 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175023512
• Molecular Formula: C37H39FN6O5S
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.27
• IUPAC Name: tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(N(c3ccc(F)cc3)S(C)(=O)=O)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C37H39FN6O5S/c1-24-13-18-28-29(10-6-12-32(28)44(50(5,46)47)27-16-14-25(38)15-17-27)33(24)48-34-30(11-7-20-39-34)31-19-21-40-35(42-31)41-26-9-8-22-43(23-26)36(45)49-37(2,3)4/h6-7,10-21,26H,8-9,22-23H2,1-5H3,(H,40,41,42)
• InChIKey: UVPHMLWYVQRLLM-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 175023512) is tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(N(c3ccc(F)cc3)S(C)(=O)=O)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is UVPHMLWYVQRLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O5S/c1-24-13-18-28-29(10-6-12-32(28)44(50(5,46)47)27-16-14-25(38)15-17-27)33(24)48-34-30(11-7-20-39-34)31-19-21-40-35(42-31)41-26-9-8-22-43(23-26)36(45)49-37(2,3)4/h6-7,10-21,26H,8-9,22-23H2,1-5H3,(H,40,41,42).

What are the key properties of tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 698.82 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[5-(4-fluoro-N-methylsulfonylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175023512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).