2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine

C21H18ClF6N7 — CID 175510619

About 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine

2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine (PubChem CID 175510619) has the molecular formula C21H18ClF6N7 and a molecular weight of 517.87 g/mol. Its IUPAC name is 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine.

Molecular Properties

• Compound Name: 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine
• PubChem CID: 175510619
• Molecular Formula: C21H18ClF6N7
• Molecular Weight: 517.87 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine
• SMILES: CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(NC(F)C(F)F)nc3cnc(Cl)nc32)cc1
• InChI: InChI=1S/C21H18ClF6N7/c1-10(2)34-9-14(21(26,27)28)31-17(34)12-5-3-11(4-6-12)8-35-18-13(7-29-19(22)33-18)30-20(35)32-16(25)15(23)24/h3-7,9-10,15-16H,8H2,1-2H3,(H,30,32)
• InChIKey: LXAGCXZTRYBKLT-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 73.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.87
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine?

The IUPAC name of 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine (CID 175510619) is 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine.

What is the SMILES notation for 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine?

The canonical SMILES for 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine is CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(NC(F)C(F)F)nc3cnc(Cl)nc32)cc1.

What is the InChIKey of 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine?

The InChIKey is LXAGCXZTRYBKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF6N7/c1-10(2)34-9-14(21(26,27)28)31-17(34)12-5-3-11(4-6-12)8-35-18-13(7-29-19(22)33-18)30-20(35)32-16(25)15(23)24/h3-7,9-10,15-16H,8H2,1-2H3,(H,30,32).

What are the key properties of 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine?

2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine has a molecular weight of 517.87 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-N-(1,2,2-trifluoroethyl)purin-8-amine is sourced from PubChem (CID 175510619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).