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

C35H36N6O3 — CID 140912691

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

tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912691) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912691
• Molecular Formula: C35H36N6O3
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.28
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(-c3ccccn3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C35H36N6O3/c1-23-15-16-25-26(29-14-5-6-18-36-29)11-7-12-27(25)31(23)43-32-28(13-8-19-37-32)30-17-20-38-33(40-30)39-24-10-9-21-41(22-24)34(42)44-35(2,3)4/h5-8,11-20,24H,9-10,21-22H2,1-4H3,(H,38,39,40)/t24-/m0/s1
• InChIKey: NNBYBJVLAWWBHJ-DEOSSOPVSA-N
• XLogP: 7.67
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912691) is tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(-c3ccccn3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is NNBYBJVLAWWBHJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-23-15-16-25-26(29-14-5-6-18-36-29)11-7-12-27(25)31(23)43-32-28(13-8-19-37-32)30-17-20-38-33(40-30)39-24-10-9-21-41(22-24)34(42)44-35(2,3)4/h5-8,11-20,24H,9-10,21-22H2,1-4H3,(H,38,39,40)/t24-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 588.71 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-(2-methyl-5-pyridin-2-ylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).