2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

C67H53BCl3F13N20O7 — CID 157078040

About 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 157078040) has the molecular formula C67H53BCl3F13N20O7 and a molecular weight of 1614.44 g/mol. Its IUPAC name is 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
• PubChem CID: 157078040
• Molecular Formula: C67H53BCl3F13N20O7
• Molecular Weight: 1614.44 g/mol
• Exact Mass: 1612.34
• IUPAC Name: 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
• SMILES: CCc1nc(-c2cccnc2OC(F)F)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CCc1nc(Cl)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3c(Cl)nc(Cl)nc32)cc1.OB(O)c1cccnc1OC(F)F
• InChI: InChI=1S/C25H20F5N7O2.C19H16ClF3N6O.C17H11Cl2F3N6O.C6H6BF2NO3/c1-3-16-18-21(35-19(32-16)15-5-4-10-31-22(15)39-23(26)27)37(24(38)34-18)11-13-6-8-14(9-7-13)20-33-17(12-36(20)2)25(28,29)30;1-3-12-14-16(27-17(20)24-12)29(18(30)26-14)8-10-4-6-11(7-5-10)15-25-13(9-28(15)2)19(21,22)23;1-27-7-10(17(20,21)22)23-13(27)9-4-2-8(3-5-9)6-28-14-11(24-16(28)29)12(18)25-15(19)26-14;8-6(9)13-5-4(7(11)12)2-1-3-10-5/h4-10,12,23H,3,11H2,1-2H3,(H,34,38);4-7,9H,3,8H2,1-2H3,(H,26,30);2-5,7H,6H2,1H3,(H,24,29);1-3,6,11-12H
• InChIKey: ADFAAJSJUWNRPY-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 328.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1614.44
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?

The IUPAC name of 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 157078040) is 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

What is the SMILES notation for 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?

The canonical SMILES for 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CCc1nc(-c2cccnc2OC(F)F)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.CCc1nc(Cl)nc2c1[nH]c(=O)n2Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3c(Cl)nc(Cl)nc32)cc1.OB(O)c1cccnc1OC(F)F.

What is the InChIKey of 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?

The InChIKey is ADFAAJSJUWNRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N7O2.C19H16ClF3N6O.C17H11Cl2F3N6O.C6H6BF2NO3/c1-3-16-18-21(35-19(32-16)15-5-4-10-31-22(15)39-23(26)27)37(24(38)34-18)11-13-6-8-14(9-7-13)20-33-17(12-36(20)2)25(28,29)30;1-3-12-14-16(27-17(20)24-12)29(18(30)26-14)8-10-4-6-11(7-5-10)15-25-13(9-28(15)2)19(21,22)23;1-27-7-10(17(20,21)22)23-13(27)9-4-2-8(3-5-9)6-28-14-11(24-16(28)29)12(18)25-15(19)26-14;8-6(9)13-5-4(7(11)12)2-1-3-10-5/h4-10,12,23H,3,11H2,1-2H3,(H,34,38);4-7,9H,3,8H2,1-2H3,(H,26,30);2-5,7H,6H2,1H3,(H,24,29);1-3,6,11-12H.

What are the key properties of 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?

2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 1614.44 g/mol, XLogP of 11.87, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;2,6-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one;[2-(difluoromethoxy)-3-pyridinyl]boronic acid;2-[2-(difluoromethoxy)-3-pyridinyl]-6-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 157078040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).