[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate

C30H32F4N8O4 — CID 176591462

About [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate

[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate (PubChem CID 176591462) has the molecular formula C30H32F4N8O4 and a molecular weight of 644.63 g/mol. Its IUPAC name is [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate
• PubChem CID: 176591462
• Molecular Formula: C30H32F4N8O4
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.25
• IUPAC Name: [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate
• SMILES: COc1cc(F)c(-c2cc(Cn3cnc4c(NCOC(=O)C5CC5)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
• InChI: InChI=1S/C30H32F4N8O4/c1-45-23-9-19(31)18(8-20(23)32)21-7-17(22(10-36-21)41-6-2-5-30(35,12-41)25(43)26(33)34)11-42-14-39-24-27(37-13-38-28(24)42)40-15-46-29(44)16-3-4-16/h7-10,13-14,16,25-26,43H,2-6,11-12,15,35H2,1H3,(H,37,38,40)/t25-,30-/m1/s1
• InChIKey: ZVDVEKFLUGZEFJ-FYBSXPHGSA-N
• XLogP: 3.47
• TPSA: 153.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
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 [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate?

The IUPAC name of [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate (CID 176591462) is [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate.

What is the SMILES notation for [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate?

The canonical SMILES for [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate is COc1cc(F)c(-c2cc(Cn3cnc4c(NCOC(=O)C5CC5)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.

What is the InChIKey of [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate?

The InChIKey is ZVDVEKFLUGZEFJ-FYBSXPHGSA-N. The full InChI is InChI=1S/C30H32F4N8O4/c1-45-23-9-19(31)18(8-20(23)32)21-7-17(22(10-36-21)41-6-2-5-30(35,12-41)25(43)26(33)34)11-42-14-39-24-27(37-13-38-28(24)42)40-15-46-29(44)16-3-4-16/h7-10,13-14,16,25-26,43H,2-6,11-12,15,35H2,1H3,(H,37,38,40)/t25-,30-/m1/s1.

What are the key properties of [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate?

[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate has a molecular weight of 644.63 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate is sourced from PubChem (CID 176591462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).