6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile

C27H30F3N7O2 — CID 141455155

About 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile

6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile (PubChem CID 141455155) has the molecular formula C27H30F3N7O2 and a molecular weight of 542.58 g/mol. Its IUPAC name is 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile
• PubChem CID: 141455155
• Molecular Formula: C27H30F3N7O2
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.25
• IUPAC Name: 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile
• SMILES: [2H]CN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H30F3N7O2/c1-35-10-3-4-20(35)26(38)37-11-7-17(8-12-37)9-13-39-21-6-5-18(14-19(21)27(28,29)30)23-24-25(36(2)16-32-24)34-22(15-31)33-23/h5-6,14,16-17,20H,3-4,7-13H2,1-2H3/t20-/m0/s1/i1D
• InChIKey: GZDWKHZDCZLOGJ-CFVNLELCSA-N
• XLogP: 4.02
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile?

The IUPAC name of 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile (CID 141455155) is 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile.

What is the SMILES notation for 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile?

The canonical SMILES for 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile is [2H]CN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ncn4C)cc2C(F)(F)F)CC1.

What is the InChIKey of 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile?

The InChIKey is GZDWKHZDCZLOGJ-CFVNLELCSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-35-10-3-4-20(35)26(38)37-11-7-17(8-12-37)9-13-39-21-6-5-18(14-19(21)27(28,29)30)23-24-25(36(2)16-32-24)34-22(15-31)33-23/h5-6,14,16-17,20H,3-4,7-13H2,1-2H3/t20-/m0/s1/i1D.

What are the key properties of 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile?

6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile has a molecular weight of 542.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[1-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-9-methylpurine-2-carbonitrile is sourced from PubChem (CID 141455155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).