ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate

C28H46N6O3 — CID 66904322

About ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate

ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate (PubChem CID 66904322) has the molecular formula C28H46N6O3 and a molecular weight of 514.72 g/mol. Its IUPAC name is ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate
• PubChem CID: 66904322
• Molecular Formula: C28H46N6O3
• Molecular Weight: 514.72 g/mol
• Exact Mass: 514.36
• IUPAC Name: ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate
• SMILES: CCOC(=O)CCCC(=O)N1CCCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
• InChI: InChI=1S/C28H46N6O3/c1-2-37-27(36)14-9-13-26(35)34-20-10-12-24(22-34)33-19-8-5-11-23(21-33)30-28-29-16-15-25(31-28)32-17-6-3-4-7-18-32/h15-16,23-24H,2-14,17-22H2,1H3,(H,29,30,31)
• InChIKey: PBEBXNNGEKFEHA-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.72
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate?

The IUPAC name of ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate (CID 66904322) is ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate.

What is the SMILES notation for ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate?

The canonical SMILES for ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate is CCOC(=O)CCCC(=O)N1CCCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1.

What is the InChIKey of ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate?

The InChIKey is PBEBXNNGEKFEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N6O3/c1-2-37-27(36)14-9-13-26(35)34-20-10-12-24(22-34)33-19-8-5-11-23(21-33)30-28-29-16-15-25(31-28)32-17-6-3-4-7-18-32/h15-16,23-24H,2-14,17-22H2,1H3,(H,29,30,31).

What are the key properties of ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate?

ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 514.72 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 66904322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).