tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C37H39FN6O5S — CID 135328309

About tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135328309) has the molecular formula C37H39FN6O5S and a molecular weight of 698.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135328309
• Molecular Formula: C37H39FN6O5S
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.27
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C37H39FN6O5S/c1-24-14-15-27-28(16-17-30(38)32(27)43-50(46,47)23-25-10-6-5-7-11-25)33(24)48-34-29(13-8-19-39-34)31-18-20-40-35(42-31)41-26-12-9-21-44(22-26)36(45)49-37(2,3)4/h5-8,10-11,13-20,26,43H,9,12,21-23H2,1-4H3,(H,40,41,42)/t26-/m0/s1
• InChIKey: PTYDIARVKWCXMN-SANMLTNESA-N
• XLogP: 7.68
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.82
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135328309) is tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is PTYDIARVKWCXMN-SANMLTNESA-N. The full InChI is InChI=1S/C37H39FN6O5S/c1-24-14-15-27-28(16-17-30(38)32(27)43-50(46,47)23-25-10-6-5-7-11-25)33(24)48-34-29(13-8-19-39-34)31-18-20-40-35(42-31)41-26-12-9-21-44(22-26)36(45)49-37(2,3)4/h5-8,10-11,13-20,26,43H,9,12,21-23H2,1-4H3,(H,40,41,42)/t26-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-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 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135328309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).