9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine

C29H34F4N8O2 — CID 176591618

About 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine

9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine (PubChem CID 176591618) has the molecular formula C29H34F4N8O2 and a molecular weight of 602.64 g/mol. Its IUPAC name is 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine.

Molecular Properties

• Compound Name: 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine
• PubChem CID: 176591618
• Molecular Formula: C29H34F4N8O2
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.27
• IUPAC Name: 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine
• SMILES: CCOC(C)Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)c(F)c2)ncc1N1CCC[C@](N)(CC(F)F)C1
• InChI: InChI=1S/C29H34F4N8O2/c1-4-43-17(2)39-27-25-28(37-15-36-27)41(16-38-25)13-19-10-22(18-8-20(30)26(42-3)21(31)9-18)35-12-23(19)40-7-5-6-29(34,14-40)11-24(32)33/h8-10,12,15-17,24H,4-7,11,13-14,34H2,1-3H3,(H,36,37,39)/t17?,29-/m0/s1
• InChIKey: ZBFRTVXGMATMQS-ZBXDZARASA-N
• XLogP: 4.97
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine?

The IUPAC name of 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine (CID 176591618) is 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine.

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

The canonical SMILES for 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine is CCOC(C)Nc1ncnc2c1ncn2Cc1cc(-c2cc(F)c(OC)c(F)c2)ncc1N1CCC[C@](N)(CC(F)F)C1.

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

The InChIKey is ZBFRTVXGMATMQS-ZBXDZARASA-N. The full InChI is InChI=1S/C29H34F4N8O2/c1-4-43-17(2)39-27-25-28(37-15-36-27)41(16-38-25)13-19-10-22(18-8-20(30)26(42-3)21(31)9-18)35-12-23(19)40-7-5-6-29(34,14-40)11-24(32)33/h8-10,12,15-17,24H,4-7,11,13-14,34H2,1-3H3,(H,36,37,39)/t17?,29-/m0/s1.

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

9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine has a molecular weight of 602.64 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[5-[(3S)-3-amino-3-(2,2-difluoroethyl)piperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]-N-(1-ethoxyethyl)purin-6-amine is sourced from PubChem (CID 176591618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).