9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine

C28H24ClF3N8 — CID 164850542

About 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine

9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine (PubChem CID 164850542) has the molecular formula C28H24ClF3N8 and a molecular weight of 565.00 g/mol. Its IUPAC name is 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
• PubChem CID: 164850542
• Molecular Formula: C28H24ClF3N8
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.18
• IUPAC Name: 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine
• SMILES: Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1C1CCC[C@](N)(c2nc(Cl)ccc2F)C1
• InChI: InChI=1S/C28H24ClF3N8/c29-23-6-5-20(31)25(39-23)28(34)7-1-2-16(10-28)18-11-35-22(15-3-4-19(30)21(32)8-15)9-17(18)12-40-14-38-24-26(33)36-13-37-27(24)40/h3-6,8-9,11,13-14,16H,1-2,7,10,12,34H2,(H2,33,36,37)/t16?,28-/m1/s1
• InChIKey: USILTGLPCKMFRE-GMTYSHBUSA-N
• XLogP: 5.50
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?

The IUPAC name of 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine (CID 164850542) is 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine.

What is the SMILES notation for 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?

The canonical SMILES for 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1C1CCC[C@](N)(c2nc(Cl)ccc2F)C1.

What is the InChIKey of 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?

The InChIKey is USILTGLPCKMFRE-GMTYSHBUSA-N. The full InChI is InChI=1S/C28H24ClF3N8/c29-23-6-5-20(31)25(39-23)28(34)7-1-2-16(10-28)18-11-35-22(15-3-4-19(30)21(32)8-15)9-17(18)12-40-14-38-24-26(33)36-13-37-27(24)40/h3-6,8-9,11,13-14,16H,1-2,7,10,12,34H2,(H2,33,36,37)/t16?,28-/m1/s1.

What are the key properties of 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine?

9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine has a molecular weight of 565.00 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[5-[(3R)-3-amino-3-(6-chloro-3-fluoro-2-pyridinyl)cyclohexyl]-2-(3,4-difluorophenyl)-4-pyridinyl]methyl]purin-6-amine is sourced from PubChem (CID 164850542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).