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

C27H24F5N9O2 — CID 165135115

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-(2,2-difluoroethyl)-9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine (PubChem CID 165135115) has the molecular formula C27H24F5N9O2 and a molecular weight of 601.54 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-(2,2-difluoroethyl)-9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-(2,2-difluoroethyl)-9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
• PubChem CID: 165135115
• Molecular Formula: C27H24F5N9O2
• Molecular Weight: 601.54 g/mol
• Exact Mass: 601.20
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-(2,2-difluoroethyl)-9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
• SMILES: [H]/N=c1\n(CC(F)F)c2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-n2nc(C(F)(F)F)cc2OC)cc1
• InChI: InChI=1S/C27H24F5N9O2/c1-42-20-9-18(27(30,31)32)38-41(20)16-7-3-14(4-8-16)11-40-24-17(39(26(40)33)12-19(28)29)10-34-23(37-24)21-22(15-5-6-15)35-13-36-25(21)43-2/h3-4,7-10,13,15,19,33H,5-6,11-12H2,1-2H3/b33-26+
• InChIKey: GCBZHFOUFRKMFW-MHTZHOPKSA-N
• XLogP: 4.58
• TPSA: 121.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-(2,2-difluoroethyl)-9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine (CID 165135115) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-(2,2-difluoroethyl)-9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine.

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

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-(2,2-difluoroethyl)-9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine is [H]/N=c1\n(CC(F)F)c2cnc(-c3c(OC)ncnc3C3CC3)nc2n1Cc1ccc(-n2nc(C(F)(F)F)cc2OC)cc1.

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

The InChIKey is GCBZHFOUFRKMFW-MHTZHOPKSA-N. The full InChI is InChI=1S/C27H24F5N9O2/c1-42-20-9-18(27(30,31)32)38-41(20)16-7-3-14(4-8-16)11-40-24-17(39(26(40)33)12-19(28)29)10-34-23(37-24)21-22(15-5-6-15)35-13-36-25(21)43-2/h3-4,7-10,13,15,19,33H,5-6,11-12H2,1-2H3/b33-26+.

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

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-(2,2-difluoroethyl)-9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine has a molecular weight of 601.54 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-(2,2-difluoroethyl)-9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine is sourced from PubChem (CID 165135115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).