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

C37H42N6O3S — CID 159609373

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

tert-butyl (3S)-3-[[4-[2-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 159609373) has the molecular formula C37H42N6O3S and a molecular weight of 650.85 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-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-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 159609373
• Molecular Formula: C37H42N6O3S
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.30
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1nc(CCc2cccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)c(C)s1
• InChI: InChI=1S/C37H42N6O3S/c1-23-14-16-28-26(15-17-31-24(2)47-25(3)40-31)10-7-12-29(28)33(23)45-34-30(13-8-19-38-34)32-18-20-39-35(42-32)41-27-11-9-21-43(22-27)36(44)46-37(4,5)6/h7-8,10,12-14,16,18-20,27H,9,11,15,17,21-22H2,1-6H3,(H,39,41,42)/t27-/m0/s1
• InChIKey: MMMGPEKUNWWPTI-MHZLTWQESA-N
• XLogP: 8.46
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	8.46
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-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-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-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 159609373) is tert-butyl (3S)-3-[[4-[2-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-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-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-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-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nc(CCc2cccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)c(C)s1.

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

The InChIKey is MMMGPEKUNWWPTI-MHZLTWQESA-N. The full InChI is InChI=1S/C37H42N6O3S/c1-23-14-16-28-26(15-17-31-24(2)47-25(3)40-31)10-7-12-29(28)33(23)45-34-30(13-8-19-38-34)32-18-20-39-35(42-32)41-27-11-9-21-43(22-27)36(44)46-37(4,5)6/h7-8,10,12-14,16,18-20,27H,9,11,15,17,21-22H2,1-6H3,(H,39,41,42)/t27-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 650.85 g/mol, XLogP of 8.46, 8 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-[2-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159609373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).