2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide

C30H36F3N7O5 — CID 24810721

About 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide

2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide (PubChem CID 24810721) has the molecular formula C30H36F3N7O5 and a molecular weight of 631.66 g/mol. Its IUPAC name is 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide
• PubChem CID: 24810721
• Molecular Formula: C30H36F3N7O5
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.27
• IUPAC Name: 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide
• SMILES: NC1CCC(N)CN(C(=O)CN(CC(=O)NCCOc2cccc(OC(F)(F)F)c2)c2cnc(OCc3ccccc3)nc2)C1
• InChI: InChI=1S/C30H36F3N7O5/c31-30(32,33)45-26-8-4-7-25(13-26)43-12-11-36-27(41)18-39(19-28(42)40-16-22(34)9-10-23(35)17-40)24-14-37-29(38-15-24)44-20-21-5-2-1-3-6-21/h1-8,13-15,22-23H,9-12,16-20,34-35H2,(H,36,41)
• InChIKey: QTVUFDCBXNLJIR-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 158.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide?

The IUPAC name of 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide (CID 24810721) is 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide.

What is the SMILES notation for 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide?

The canonical SMILES for 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide is NC1CCC(N)CN(C(=O)CN(CC(=O)NCCOc2cccc(OC(F)(F)F)c2)c2cnc(OCc3ccccc3)nc2)C1.

What is the InChIKey of 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide?

The InChIKey is QTVUFDCBXNLJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O5/c31-30(32,33)45-26-8-4-7-25(13-26)43-12-11-36-27(41)18-39(19-28(42)40-16-22(34)9-10-23(35)17-40)24-14-37-29(38-15-24)44-20-21-5-2-1-3-6-21/h1-8,13-15,22-23H,9-12,16-20,34-35H2,(H,36,41).

What are the key properties of 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide?

2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide has a molecular weight of 631.66 g/mol, XLogP of 2.23, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,6-diaminoazepan-1-yl)-2-oxoethyl]-(2-phenylmethoxypyrimidin-5-yl)amino]-N-[2-[3-(trifluoromethoxy)phenoxy]ethyl]acetamide is sourced from PubChem (CID 24810721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).