tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C36H41FN6O5S — CID 135327046

About tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327046) has the molecular formula C36H41FN6O5S and a molecular weight of 688.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327046
• Molecular Formula: C36H41FN6O5S
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.28
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NS(=O)(=O)C[C@H]3CC34CC4)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C36H41FN6O5S/c1-22-9-10-25-26(11-12-28(37)30(25)42-49(45,46)21-23-19-36(23)14-15-36)31(22)47-32-27(8-5-16-38-32)29-13-17-39-33(41-29)40-24-7-6-18-43(20-24)34(44)48-35(2,3)4/h5,8-13,16-17,23-24,42H,6-7,14-15,18-21H2,1-4H3,(H,39,40,41)/t23-,24+/m1/s1
• InChIKey: XTLZHELDPFFOFV-RPWUZVMVSA-N
• XLogP: 7.28
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	7.28
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-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327046) is tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-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-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)C[C@H]3CC34CC4)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-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is XTLZHELDPFFOFV-RPWUZVMVSA-N. The full InChI is InChI=1S/C36H41FN6O5S/c1-22-9-10-25-26(11-12-28(37)30(25)42-49(45,46)21-23-19-36(23)14-15-36)31(22)47-32-27(8-5-16-38-32)29-13-17-39-33(41-29)40-24-7-6-18-43(20-24)34(44)48-35(2,3)4/h5,8-13,16-17,23-24,42H,6-7,14-15,18-21H2,1-4H3,(H,39,40,41)/t23-,24+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 688.83 g/mol, XLogP of 7.28, 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-2-methyl-5-[[(2S)-spiro[2.2]pentan-2-yl]methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).