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

C33H40N6O6S — CID 135327698

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

tert-butyl 3-[[4-[2-[5-(2-methoxyethylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327698) has the molecular formula C33H40N6O6S and a molecular weight of 648.79 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-(2-methoxyethylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[5-(2-methoxyethylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327698
• Molecular Formula: C33H40N6O6S
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.27
• IUPAC Name: tert-butyl 3-[[4-[2-[5-(2-methoxyethylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: COCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12
• InChI: InChI=1S/C33H40N6O6S/c1-22-13-14-24-25(10-6-12-28(24)38-46(41,42)20-19-43-5)29(22)44-30-26(11-7-16-34-30)27-15-17-35-31(37-27)36-23-9-8-18-39(21-23)32(40)45-33(2,3)4/h6-7,10-17,23,38H,8-9,18-21H2,1-5H3,(H,35,36,37)
• InChIKey: PPXFFZNCDVTTQL-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 144.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[4-[2-[5-(2-methoxyethylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327698) is tert-butyl 3-[[4-[2-[5-(2-methoxyethylsulfonylamino)-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-(2-methoxyethylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[5-(2-methoxyethylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12.

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

The InChIKey is PPXFFZNCDVTTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O6S/c1-22-13-14-24-25(10-6-12-28(24)38-46(41,42)20-19-43-5)29(22)44-30-26(11-7-16-34-30)27-15-17-35-31(37-27)36-23-9-8-18-39(21-23)32(40)45-33(2,3)4/h6-7,10-17,23,38H,8-9,18-21H2,1-5H3,(H,35,36,37).

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

tert-butyl 3-[[4-[2-[5-(2-methoxyethylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 648.79 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[5-(2-methoxyethylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).