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

C37H38F2N6O5S — CID 135328002

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

tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135328002) has the molecular formula C37H38F2N6O5S and a molecular weight of 716.81 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135328002
• Molecular Formula: C37H38F2N6O5S
• Molecular Weight: 716.81 g/mol
• Exact Mass: 716.26
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3ccccc3F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C37H38F2N6O5S/c1-23-13-14-26-27(15-16-30(39)32(26)44-51(47,48)22-24-9-5-6-12-29(24)38)33(23)49-34-28(11-7-18-40-34)31-17-19-41-35(43-31)42-25-10-8-20-45(21-25)36(46)50-37(2,3)4/h5-7,9,11-19,25,44H,8,10,20-22H2,1-4H3,(H,41,42,43)/t25-/m0/s1
• InChIKey: JZRMXXZJVMCFIR-VWLOTQADSA-N
• XLogP: 7.82
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.81
LogP ≤ 5	7.82
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-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135328002) is tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-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-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)Cc3ccccc3F)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-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is JZRMXXZJVMCFIR-VWLOTQADSA-N. The full InChI is InChI=1S/C37H38F2N6O5S/c1-23-13-14-26-27(15-16-30(39)32(26)44-51(47,48)22-24-9-5-6-12-29(24)38)33(23)49-34-28(11-7-18-40-34)31-17-19-41-35(43-31)42-25-10-8-20-45(21-25)36(46)50-37(2,3)4/h5-7,9,11-19,25,44H,8,10,20-22H2,1-4H3,(H,41,42,43)/t25-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 716.81 g/mol, XLogP of 7.82, 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-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135328002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).