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

C34H42N6O5S — CID 159471146

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

tert-butyl (3S)-3-[[4-[2-[5-[[ethyl(methyl)sulfamoyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 159471146) has the molecular formula C34H42N6O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-[[ethyl(methyl)sulfamoyl]methyl]-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-[[ethyl(methyl)sulfamoyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 159471146
• Molecular Formula: C34H42N6O5S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.29
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-[[ethyl(methyl)sulfamoyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CCN(C)S(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12
• InChI: InChI=1S/C34H42N6O5S/c1-7-39(6)46(42,43)22-24-11-8-13-27-26(24)16-15-23(2)30(27)44-31-28(14-9-18-35-31)29-17-19-36-32(38-29)37-25-12-10-20-40(21-25)33(41)45-34(3,4)5/h8-9,11,13-19,25H,7,10,12,20-22H2,1-6H3,(H,36,37,38)/t25-/m0/s1
• InChIKey: LVVAQAPLGNIASD-VWLOTQADSA-N
• XLogP: 6.39
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-[[ethyl(methyl)sulfamoyl]methyl]-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-[[ethyl(methyl)sulfamoyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 159471146) is tert-butyl (3S)-3-[[4-[2-[5-[[ethyl(methyl)sulfamoyl]methyl]-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-[[ethyl(methyl)sulfamoyl]methyl]-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-[[ethyl(methyl)sulfamoyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCN(C)S(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12.

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

The InChIKey is LVVAQAPLGNIASD-VWLOTQADSA-N. The full InChI is InChI=1S/C34H42N6O5S/c1-7-39(6)46(42,43)22-24-11-8-13-27-26(24)16-15-23(2)30(27)44-31-28(14-9-18-35-31)29-17-19-36-32(38-29)37-25-12-10-20-40(21-25)33(41)45-34(3,4)5/h8-9,11,13-19,25H,7,10,12,20-22H2,1-6H3,(H,36,37,38)/t25-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-[[ethyl(methyl)sulfamoyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 646.81 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-[[ethyl(methyl)sulfamoyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159471146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).