2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine

C29H27F6N9O — CID 165135152

About 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine

2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine (PubChem CID 165135152) has the molecular formula C29H27F6N9O and a molecular weight of 634.60 g/mol. Its IUPAC name is 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine.

Molecular Properties

• Compound Name: 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine
• PubChem CID: 165135152
• Molecular Formula: C29H27F6N9O
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.24
• IUPAC Name: 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine
• SMILES: [H]/N=c1\n(CC(F)(F)F)c2cnc(-c3c(OC([2H])([2H])[2H])ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)c(CC)c1
• InChI: InChI=1S/C29H27F6N9O/c1-4-16-9-15(5-8-18(16)24-40-20(12-42(24)2)29(33,34)35)11-43-25-19(44(27(43)36)13-28(30,31)32)10-37-23(41-25)21-22(17-6-7-17)38-14-39-26(21)45-3/h5,8-10,12,14,17,36H,4,6-7,11,13H2,1-3H3/b36-27-/i3D3
• InChIKey: ZMNAPHXVEFPFPO-HCIWXXLRSA-N
• XLogP: 5.65
• TPSA: 112.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine?

The IUPAC name of 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine (CID 165135152) is 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine.

What is the SMILES notation for 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine?

The canonical SMILES for 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine is [H]/N=c1\n(CC(F)(F)F)c2cnc(-c3c(OC([2H])([2H])[2H])ncnc3C3CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)c(CC)c1.

What is the InChIKey of 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine?

The InChIKey is ZMNAPHXVEFPFPO-HCIWXXLRSA-N. The full InChI is InChI=1S/C29H27F6N9O/c1-4-16-9-15(5-8-18(16)24-40-20(12-42(24)2)29(33,34)35)11-43-25-19(44(27(43)36)13-28(30,31)32)10-37-23(41-25)21-22(17-6-7-17)38-14-39-26(21)45-3/h5,8-10,12,14,17,36H,4,6-7,11,13H2,1-3H3/b36-27-/i3D3.

What are the key properties of 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine?

2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine has a molecular weight of 634.60 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]-9-[[3-ethyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine is sourced from PubChem (CID 165135152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).