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

C34H41N5O6S — CID 157066146

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

tert-butyl (3S)-3-[[4-[2-[5-(2-methoxyethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 157066146) has the molecular formula C34H41N5O6S and a molecular weight of 647.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-(2-methoxyethylsulfonylmethyl)-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-(2-methoxyethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 157066146
• Molecular Formula: C34H41N5O6S
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.28
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-(2-methoxyethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: COCCS(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12
• InChI: InChI=1S/C34H41N5O6S/c1-23-13-14-26-24(22-46(41,42)20-19-43-5)9-6-11-27(26)30(23)44-31-28(12-7-16-35-31)29-15-17-36-32(38-29)37-25-10-8-18-39(21-25)33(40)45-34(2,3)4/h6-7,9,11-17,25H,8,10,18-22H2,1-5H3,(H,36,37,38)/t25-/m0/s1
• InChIKey: ABWXXIFVUZJOID-VWLOTQADSA-N
• XLogP: 6.17
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(2-methoxyethylsulfonylmethyl)-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-(2-methoxyethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 157066146) is tert-butyl (3S)-3-[[4-[2-[5-(2-methoxyethylsulfonylmethyl)-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-(2-methoxyethylsulfonylmethyl)-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-(2-methoxyethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COCCS(=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-(2-methoxyethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is ABWXXIFVUZJOID-VWLOTQADSA-N. The full InChI is InChI=1S/C34H41N5O6S/c1-23-13-14-26-24(22-46(41,42)20-19-43-5)9-6-11-27(26)30(23)44-31-28(12-7-16-35-31)29-15-17-36-32(38-29)37-25-10-8-18-39(21-25)33(40)45-34(2,3)4/h6-7,9,11-17,25H,8,10,18-22H2,1-5H3,(H,36,37,38)/t25-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-(2-methoxyethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 647.80 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-(2-methoxyethylsulfonylmethyl)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 157066146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).