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-(methylamino)undecyl]acetamide

C38H53F3N10O2 — CID 176895738

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-(methylamino)undecyl]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-(methylamino)undecyl]acetamide (PubChem CID 176895738) has the molecular formula C38H53F3N10O2 and a molecular weight of 738.90 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-(methylamino)undecyl]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-(methylamino)undecyl]acetamide
• PubChem CID: 176895738
• Molecular Formula: C38H53F3N10O2
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.43
• 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-(methylamino)undecyl]acetamide
• SMILES: CNCCCCCCCCCCCNC(=O)COc1cc(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)(CC(F)F)C3)cn2)ccc1F
• InChI: InChI=1S/C38H53F3N10O2/c1-44-15-9-7-5-3-2-4-6-8-10-16-45-34(52)23-53-32-19-27(12-13-29(32)39)30-18-28(22-51-26-49-35-36(42)47-25-48-37(35)51)31(21-46-30)50-17-11-14-38(43,24-50)20-33(40)41/h12-13,18-19,21,25-26,33,44H,2-11,14-17,20,22-24,43H2,1H3,(H,45,52)(H2,42,47,48)/t38-/m0/s1
• InChIKey: NLXIVAIGNHOZRJ-LHEWISCISA-N
• XLogP: 5.84
• TPSA: 162.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.90
LogP ≤ 5	5.84
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-(methylamino)undecyl]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-(methylamino)undecyl]acetamide (CID 176895738) 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-(methylamino)undecyl]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-(methylamino)undecyl]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-(methylamino)undecyl]acetamide is CNCCCCCCCCCCCNC(=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-(methylamino)undecyl]acetamide?

The InChIKey is NLXIVAIGNHOZRJ-LHEWISCISA-N. The full InChI is InChI=1S/C38H53F3N10O2/c1-44-15-9-7-5-3-2-4-6-8-10-16-45-34(52)23-53-32-19-27(12-13-29(32)39)30-18-28(22-51-26-49-35-36(42)47-25-48-37(35)51)31(21-46-30)50-17-11-14-38(43,24-50)20-33(40)41/h12-13,18-19,21,25-26,33,44H,2-11,14-17,20,22-24,43H2,1H3,(H,45,52)(H2,42,47,48)/t38-/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-(methylamino)undecyl]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-(methylamino)undecyl]acetamide has a molecular weight of 738.90 g/mol, XLogP of 5.84, 21 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-(methylamino)undecyl]acetamide is sourced from PubChem (CID 176895738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).