9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine

C25H18F9N9O2 — CID 165135272

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

9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine (PubChem CID 165135272) has the molecular formula C25H18F9N9O2 and a molecular weight of 647.46 g/mol. Its IUPAC name is 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine.

Molecular Properties

• Compound Name: 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine
• PubChem CID: 165135272
• Molecular Formula: C25H18F9N9O2
• Molecular Weight: 647.46 g/mol
• Exact Mass: 647.14
• IUPAC Name: 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine
• SMILES: [H]/N=c1\n(CC(F)(F)F)c2cnc(-c3c(OC)ncnc3C(F)(F)F)nc2n1Cc1ccc(-n2nc(C(F)(F)F)cc2OC)cc1
• InChI: InChI=1S/C25H18F9N9O2/c1-44-16-7-15(24(29,30)31)40-43(16)13-5-3-12(4-6-13)9-41-20-14(42(22(41)35)10-23(26,27)28)8-36-19(39-20)17-18(25(32,33)34)37-11-38-21(17)45-2/h3-8,11,35H,9-10H2,1-2H3/b35-22-
• InChIKey: VMZSYJFTFZTZKR-QHDYCIAZSA-N
• XLogP: 5.02
• TPSA: 121.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine (CID 165135272) is 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine.

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

The canonical SMILES for 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine is [H]/N=c1\n(CC(F)(F)F)c2cnc(-c3c(OC)ncnc3C(F)(F)F)nc2n1Cc1ccc(-n2nc(C(F)(F)F)cc2OC)cc1.

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

The InChIKey is VMZSYJFTFZTZKR-QHDYCIAZSA-N. The full InChI is InChI=1S/C25H18F9N9O2/c1-44-16-7-15(24(29,30)31)40-43(16)13-5-3-12(4-6-13)9-41-20-14(42(22(41)35)10-23(26,27)28)8-36-19(39-20)17-18(25(32,33)34)37-11-38-21(17)45-2/h3-8,11,35H,9-10H2,1-2H3/b35-22-.

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

9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine has a molecular weight of 647.46 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-7-(2,2,2-trifluoroethyl)purin-8-imine is sourced from PubChem (CID 165135272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).