8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

C25H26ClFN6 — CID 143663012

About 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (PubChem CID 143663012) has the molecular formula C25H26ClFN6 and a molecular weight of 464.98 g/mol. Its IUPAC name is 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.

Molecular Properties

• Compound Name: 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
• PubChem CID: 143663012
• Molecular Formula: C25H26ClFN6
• Molecular Weight: 464.98 g/mol
• Exact Mass: 464.19
• IUPAC Name: 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
• SMILES: Cc1cccc(Cl)c1-c1nc2cnc(NCc3ccccc3F)nc2n1C[C@@H]1CCCNC1
• InChI: InChI=1S/C25H26ClFN6/c1-16-6-4-9-19(26)22(16)24-31-21-14-30-25(29-13-18-8-2-3-10-20(18)27)32-23(21)33(24)15-17-7-5-11-28-12-17/h2-4,6,8-10,14,17,28H,5,7,11-13,15H2,1H3,(H,29,30,32)/t17-/m1/s1
• InChIKey: LBLXACNNQJFIIM-QGZVFWFLSA-N
• XLogP: 5.21
• TPSA: 67.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.98
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

The IUPAC name of 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (CID 143663012) is 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.

What is the SMILES notation for 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

The canonical SMILES for 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is Cc1cccc(Cl)c1-c1nc2cnc(NCc3ccccc3F)nc2n1C[C@@H]1CCCNC1.

What is the InChIKey of 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

The InChIKey is LBLXACNNQJFIIM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26ClFN6/c1-16-6-4-9-19(26)22(16)24-31-21-14-30-25(29-13-18-8-2-3-10-20(18)27)32-23(21)33(24)15-17-7-5-11-28-12-17/h2-4,6,8-10,14,17,28H,5,7,11-13,15H2,1H3,(H,29,30,32)/t17-/m1/s1.

What are the key properties of 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine has a molecular weight of 464.98 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is sourced from PubChem (CID 143663012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).