2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine

C28H25F6N9O — CID 165135134

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

2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine (PubChem CID 165135134) has the molecular formula C28H25F6N9O and a molecular weight of 617.56 g/mol. Its IUPAC name is 2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine.

Molecular Properties

• Compound Name: 2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine
• PubChem CID: 165135134
• Molecular Formula: C28H25F6N9O
• Molecular Weight: 617.56 g/mol
• Exact Mass: 617.21
• IUPAC Name: 2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[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)ncnc3C3(C)CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
• InChI: InChI=1S/C28H25F6N9O/c1-26(8-9-26)20-19(24(44-3)38-14-37-20)21-36-10-17-23(40-21)42(25(35)43(17)13-27(29,30)31)11-15-4-6-16(7-5-15)22-39-18(12-41(22)2)28(32,33)34/h4-7,10,12,14,35H,8-9,11,13H2,1-3H3/b35-25-
• InChIKey: OQKFGLJNAUQSTM-CKWSZQMZSA-N
• XLogP: 5.26
• TPSA: 112.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine (CID 165135134) is 2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[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-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine?

The canonical SMILES for 2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[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)ncnc3C3(C)CC3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.

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

The InChIKey is OQKFGLJNAUQSTM-CKWSZQMZSA-N. The full InChI is InChI=1S/C28H25F6N9O/c1-26(8-9-26)20-19(24(44-3)38-14-37-20)21-36-10-17-23(40-21)42(25(35)43(17)13-27(29,30)31)11-15-4-6-16(7-5-15)22-39-18(12-41(22)2)28(32,33)34/h4-7,10,12,14,35H,8-9,11,13H2,1-3H3/b35-25-.

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

2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine has a molecular weight of 617.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methoxy-6-(1-methylcyclopropyl)pyrimidin-5-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine is sourced from PubChem (CID 165135134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).