5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride

C41H53ClF6N18O5S — CID 160925160

About 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride

5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride (PubChem CID 160925160) has the molecular formula C41H53ClF6N18O5S and a molecular weight of 1059.50 g/mol. Its IUPAC name is 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
• PubChem CID: 160925160
• Molecular Formula: C41H53ClF6N18O5S
• Molecular Weight: 1059.50 g/mol
• Exact Mass: 1058.38
• IUPAC Name: 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
• SMILES: CS(=O)(=O)OCC(F)(F)F.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCN(CC(F)(F)F)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNCC2)cn1
• InChI: InChI=1S/C20H24F3N9O.C18H23N9O.C3H5F3O3S.ClH/c21-20(22,23)11-30-3-1-14(2-4-30)32-12-27-16-15(13-9-25-18(24)26-10-13)28-19(29-17(16)32)31-5-7-33-8-6-31;19-17-21-9-12(10-22-17)14-15-16(25-18(24-14)26-5-7-28-8-6-26)27(11-23-15)13-1-3-20-4-2-13;1-10(7,8)9-2-3(4,5)6;/h9-10,12,14H,1-8,11H2,(H2,24,25,26);9-11,13,20H,1-8H2,(H2,19,21,22);2H2,1H3;1H
• InChIKey: DQKPMCQUSDFKMW-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 274.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The IUPAC name of 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride (CID 160925160) is 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride.

What is the SMILES notation for 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The canonical SMILES for 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride is CS(=O)(=O)OCC(F)(F)F.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCN(CC(F)(F)F)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNCC2)cn1.

What is the InChIKey of 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The InChIKey is DQKPMCQUSDFKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N9O.C18H23N9O.C3H5F3O3S.ClH/c21-20(22,23)11-30-3-1-14(2-4-30)32-12-27-16-15(13-9-25-18(24)26-10-13)28-19(29-17(16)32)31-5-7-33-8-6-31;19-17-21-9-12(10-22-17)14-15-16(25-18(24-14)26-5-7-28-8-6-26)27(11-23-15)13-1-3-20-4-2-13;1-10(7,8)9-2-3(4,5)6;/h9-10,12,14H,1-8,11H2,(H2,24,25,26);9-11,13,20H,1-8H2,(H2,19,21,22);2H2,1H3;1H.

What are the key properties of 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride has a molecular weight of 1059.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;5-[2-morpholin-4-yl-9-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine;2,2,2-trifluoroethyl methanesulfonate;hydrochloride is sourced from PubChem (CID 160925160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).