8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

C24H22Cl2F2N6 — CID 58155670

About 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (PubChem CID 58155670) has the molecular formula C24H22Cl2F2N6 and a molecular weight of 503.38 g/mol. Its IUPAC name is 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.

Molecular Properties

• Compound Name: 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
• PubChem CID: 58155670
• Molecular Formula: C24H22Cl2F2N6
• Molecular Weight: 503.38 g/mol
• Exact Mass: 502.13
• IUPAC Name: 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
• SMILES: Fc1ccc(CNc2ncc3nc(-c4c(F)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1Cl
• InChI: InChI=1S/C24H22Cl2F2N6/c25-16-4-1-5-19(28)21(16)23-32-20-12-31-24(30-11-14-6-7-18(27)17(26)9-14)33-22(20)34(23)13-15-3-2-8-29-10-15/h1,4-7,9,12,15,29H,2-3,8,10-11,13H2,(H,30,31,33)/t15-/m1/s1
• InChIKey: GPONILYPUBORAS-OAHLLOKOSA-N
• XLogP: 5.69
• TPSA: 67.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.38
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

The IUPAC name of 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (CID 58155670) is 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.

What is the SMILES notation for 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

The canonical SMILES for 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is Fc1ccc(CNc2ncc3nc(-c4c(F)cccc4Cl)n(C[C@@H]4CCCNC4)c3n2)cc1Cl.

What is the InChIKey of 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

The InChIKey is GPONILYPUBORAS-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22Cl2F2N6/c25-16-4-1-5-19(28)21(16)23-32-20-12-31-24(30-11-14-6-7-18(27)17(26)9-14)33-22(20)34(23)13-15-3-2-8-29-10-15/h1,4-7,9,12,15,29H,2-3,8,10-11,13H2,(H,30,31,33)/t15-/m1/s1.

What are the key properties of 8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?

8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine has a molecular weight of 503.38 g/mol, XLogP of 5.69, 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-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is sourced from PubChem (CID 58155670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).