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

C36H42N6O4 — CID 135327481

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

tert-butyl 3-[[4-[2-[2-methyl-5-(3-methyl-2-oxopiperidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327481) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[2-methyl-5-(3-methyl-2-oxopiperidin-1-yl)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-(3-methyl-2-oxopiperidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327481
• Molecular Formula: C36H42N6O4
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.33
• IUPAC Name: tert-butyl 3-[[4-[2-[2-methyl-5-(3-methyl-2-oxopiperidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(N3CCCC(C)C3=O)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C36H42N6O4/c1-23-15-16-26-27(12-6-14-30(26)42-21-8-10-24(2)33(42)43)31(23)45-32-28(13-7-18-37-32)29-17-19-38-34(40-29)39-25-11-9-20-41(22-25)35(44)46-36(3,4)5/h6-7,12-19,24-25H,8-11,20-22H2,1-5H3,(H,38,39,40)
• InChIKey: LSSOOOIMLQDBRW-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[2-methyl-5-(3-methyl-2-oxopiperidin-1-yl)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-(3-methyl-2-oxopiperidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327481) is tert-butyl 3-[[4-[2-[2-methyl-5-(3-methyl-2-oxopiperidin-1-yl)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-(3-methyl-2-oxopiperidin-1-yl)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-(3-methyl-2-oxopiperidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(N3CCCC(C)C3=O)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is LSSOOOIMLQDBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-23-15-16-26-27(12-6-14-30(26)42-21-8-10-24(2)33(42)43)31(23)45-32-28(13-7-18-37-32)29-17-19-38-34(40-29)39-25-11-9-20-41(22-25)35(44)46-36(3,4)5/h6-7,12-19,24-25H,8-11,20-22H2,1-5H3,(H,38,39,40).

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

tert-butyl 3-[[4-[2-[2-methyl-5-(3-methyl-2-oxopiperidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 622.77 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[2-methyl-5-(3-methyl-2-oxopiperidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).