2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide

C37H51F3N10O2 — CID 172677074

About 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide

2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide (PubChem CID 172677074) has the molecular formula C37H51F3N10O2 and a molecular weight of 724.88 g/mol. Its IUPAC name is 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide
• PubChem CID: 172677074
• Molecular Formula: C37H51F3N10O2
• Molecular Weight: 724.88 g/mol
• Exact Mass: 724.41
• IUPAC Name: 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide
• SMILES: NCCCCCCCCCCCNC(=O)COc1cc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(CC(F)F)C3)cn2)ccc1F
• InChI: InChI=1S/C37H51F3N10O2/c38-28-12-11-26(18-31(28)52-22-33(51)44-15-9-7-5-3-1-2-4-6-8-14-41)29-17-27(21-50-25-48-34-35(42)46-24-47-36(34)50)30(20-45-29)49-16-10-13-37(43,23-49)19-32(39)40/h11-12,17-18,20,24-25,32H,1-10,13-16,19,21-23,41,43H2,(H,44,51)(H2,42,46,47)/t37-/m0/s1
• InChIKey: KMCYCRXXYLEWMX-QNGWXLTQSA-N
• XLogP: 5.58
• TPSA: 176.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.88
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide?

The IUPAC name of 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide (CID 172677074) is 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide.

What is the SMILES notation for 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide?

The canonical SMILES for 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide is NCCCCCCCCCCCNC(=O)COc1cc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(CC(F)F)C3)cn2)ccc1F.

What is the InChIKey of 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide?

The InChIKey is KMCYCRXXYLEWMX-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H51F3N10O2/c38-28-12-11-26(18-31(28)52-22-33(51)44-15-9-7-5-3-1-2-4-6-8-14-41)29-17-27(21-50-25-48-34-35(42)46-24-47-36(34)50)30(20-45-29)49-16-10-13-37(43,23-49)19-32(39)40/h11-12,17-18,20,24-25,32H,1-10,13-16,19,21-23,41,43H2,(H,44,51)(H2,42,46,47)/t37-/m0/s1.

What are the key properties of 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide?

2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide has a molecular weight of 724.88 g/mol, XLogP of 5.58, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]-N-(11-aminoundecyl)acetamide is sourced from PubChem (CID 172677074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).