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

C36H39N7O3 — CID 175024642

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

tert-butyl 3-[[4-[2-[2-methyl-5-(pyridin-2-ylmethylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 175024642) has the molecular formula C36H39N7O3 and a molecular weight of 617.75 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[2-methyl-5-(pyridin-2-ylmethylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[2-methyl-5-(pyridin-2-ylmethylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175024642
• Molecular Formula: C36H39N7O3
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.31
• IUPAC Name: tert-butyl 3-[[4-[2-[2-methyl-5-(pyridin-2-ylmethylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NCc3ccccn3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C36H39N7O3/c1-24-15-16-27-28(12-7-14-30(27)40-22-25-10-5-6-18-37-25)32(24)45-33-29(13-8-19-38-33)31-17-20-39-34(42-31)41-26-11-9-21-43(23-26)35(44)46-36(2,3)4/h5-8,10,12-20,26,40H,9,11,21-23H2,1-4H3,(H,39,41,42)
• InChIKey: UESAWAWCQKVIEX-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[4-[2-[2-methyl-5-(pyridin-2-ylmethylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 175024642) is tert-butyl 3-[[4-[2-[2-methyl-5-(pyridin-2-ylmethylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[4-[2-[2-methyl-5-(pyridin-2-ylmethylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NCc3ccccn3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is UESAWAWCQKVIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O3/c1-24-15-16-27-28(12-7-14-30(27)40-22-25-10-5-6-18-37-25)32(24)45-33-29(13-8-19-38-33)31-17-20-39-34(42-31)41-26-11-9-21-43(23-26)35(44)46-36(2,3)4/h5-8,10,12-20,26,40H,9,11,21-23H2,1-4H3,(H,39,41,42).

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

tert-butyl 3-[[4-[2-[2-methyl-5-(pyridin-2-ylmethylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 617.75 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[2-methyl-5-(pyridin-2-ylmethylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175024642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).