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

C37H39FN6O5S — CID 140912609

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

tert-butyl 3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-fluoropiperidine-1-carboxylate (PubChem CID 140912609) has the molecular formula C37H39FN6O5S and a molecular weight of 698.82 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 140912609
• Molecular Formula: C37H39FN6O5S
• Molecular Weight: 698.82 g/mol
• Exact Mass: 698.27
• IUPAC Name: tert-butyl 3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-fluoropiperidine-1-carboxylate
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(NC2CN(C(=O)OC(C)(C)C)CCC2F)n1
• InChI: InChI=1S/C37H39FN6O5S/c1-24-15-16-26-27(12-8-14-31(26)43-50(46,47)23-25-10-6-5-7-11-25)33(24)48-34-28(13-9-19-39-34)30-17-20-40-35(41-30)42-32-22-44(21-18-29(32)38)36(45)49-37(2,3)4/h5-17,19-20,29,32,43H,18,21-23H2,1-4H3,(H,40,41,42)
• InChIKey: JBVFBAIGESBUCT-UHFFFAOYSA-N
• XLogP: 7.49
• 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	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-fluoropiperidine-1-carboxylate (CID 140912609) is tert-butyl 3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-fluoropiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-fluoropiperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(NC2CN(C(=O)OC(C)(C)C)CCC2F)n1.

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

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

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

tert-butyl 3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-fluoropiperidine-1-carboxylate has a molecular weight of 698.82 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 140912609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).