[4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate

C30H34F3N9O4 — CID 176591491

About [4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate

[4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate (PubChem CID 176591491) has the molecular formula C30H34F3N9O4 and a molecular weight of 641.66 g/mol. Its IUPAC name is [4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate
• PubChem CID: 176591491
• Molecular Formula: C30H34F3N9O4
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.27
• IUPAC Name: [4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate
• SMILES: Nc1ncnc2c1ncn2Cc1cc(-c2ccc(OCOC(=O)N3CCOCC3)c(F)c2)ncc1N1CCC[C@](N)(CC(F)F)C1
• InChI: InChI=1S/C30H34F3N9O4/c31-21-10-19(2-3-24(21)45-18-46-29(43)40-6-8-44-9-7-40)22-11-20(14-42-17-39-26-27(34)37-16-38-28(26)42)23(13-36-22)41-5-1-4-30(35,15-41)12-25(32)33/h2-3,10-11,13,16-17,25H,1,4-9,12,14-15,18,35H2,(H2,34,37,38)/t30-/m0/s1
• InChIKey: PFEWWTPPPVSVJW-PMERELPUSA-N
• XLogP: 3.42
• TPSA: 159.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate (CID 176591491) is [4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate.

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

The canonical SMILES for [4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(OCOC(=O)N3CCOCC3)c(F)c2)ncc1N1CCC[C@](N)(CC(F)F)C1.

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

The InChIKey is PFEWWTPPPVSVJW-PMERELPUSA-N. The full InChI is InChI=1S/C30H34F3N9O4/c31-21-10-19(2-3-24(21)45-18-46-29(43)40-6-8-44-9-7-40)22-11-20(14-42-17-39-26-27(34)37-16-38-28(26)42)23(13-36-22)41-5-1-4-30(35,15-41)12-25(32)33/h2-3,10-11,13,16-17,25H,1,4-9,12,14-15,18,35H2,(H2,34,37,38)/t30-/m0/s1.

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

[4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate has a molecular weight of 641.66 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluorophenoxy]methyl morpholine-4-carboxylate is sourced from PubChem (CID 176591491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).