potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine

C58H58BCl3F9KN18O3 — CID 164955043

About potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine

potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine (PubChem CID 164955043) has the molecular formula C58H58BCl3F9KN18O3 and a molecular weight of 1382.48 g/mol. Its IUPAC name is potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

• Compound Name: potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine
• PubChem CID: 164955043
• Molecular Formula: C58H58BCl3F9KN18O3
• Molecular Weight: 1382.48 g/mol
• Exact Mass: 1380.36
• IUPAC Name: potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine
• SMILES: CC(C)(C)[O-].CC(C)n1cnc2c(Cl)nc(Cl)nc21.CC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccccc3)nc21.CC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(Cl)nc21.Nc1ccnc(C(F)(F)F)c1.OB(O)c1ccccc1.[K+]
• InChI: InChI=1S/C20H17F3N6.C14H12ClF3N6.C8H8Cl2N4.C6H7BO2.C6H5F3N2.C4H9O.K/c1-12(2)29-11-25-16-18(26-14-8-9-24-15(10-14)20(21,22)23)27-17(28-19(16)29)13-6-4-3-5-7-13;1-7(2)24-6-20-10-11(22-13(15)23-12(10)24)21-8-3-4-19-9(5-8)14(16,17)18;1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14;8-7(9)6-4-2-1-3-5-6;7-6(8,9)5-3-4(10)1-2-11-5;1-4(2,3)5;/h3-12H,1-2H3,(H,24,26,27,28);3-7H,1-2H3,(H,19,21,22,23);3-4H,1-2H3;1-5,8-9H;1-3H,(H2,10,11);1-3H3;/q;;;;;-1;+1
• InChIKey: BBEZHZQRQBAAKK-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 283.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.48
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine?

The IUPAC name of potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine (CID 164955043) is potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine.

What is the SMILES notation for potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine?

The canonical SMILES for potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine is CC(C)(C)[O-].CC(C)n1cnc2c(Cl)nc(Cl)nc21.CC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccccc3)nc21.CC(C)n1cnc2c(Nc3ccnc(C(F)(F)F)c3)nc(Cl)nc21.Nc1ccnc(C(F)(F)F)c1.OB(O)c1ccccc1.[K+].

What is the InChIKey of potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine?

The InChIKey is BBEZHZQRQBAAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6.C14H12ClF3N6.C8H8Cl2N4.C6H7BO2.C6H5F3N2.C4H9O.K/c1-12(2)29-11-25-16-18(26-14-8-9-24-15(10-14)20(21,22)23)27-17(28-19(16)29)13-6-4-3-5-7-13;1-7(2)24-6-20-10-11(22-13(15)23-12(10)24)21-8-3-4-19-9(5-8)14(16,17)18;1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14;8-7(9)6-4-2-1-3-5-6;7-6(8,9)5-3-4(10)1-2-11-5;1-4(2,3)5;/h3-12H,1-2H3,(H,24,26,27,28);3-7H,1-2H3,(H,19,21,22,23);3-4H,1-2H3;1-5,8-9H;1-3H,(H2,10,11);1-3H3;/q;;;;;-1;+1.

What are the key properties of potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine?

potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 1382.48 g/mol, XLogP of 10.36, 9 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 164955043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).