1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone

C23H28F3N9O2 — CID 162558833

About 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone

1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 162558833) has the molecular formula C23H28F3N9O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 162558833
• Molecular Formula: C23H28F3N9O2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.23
• IUPAC Name: 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4ccc(N)nc4)nc3n2CC(F)(F)F)C[C@@H]1C
• InChI: InChI=1S/C23H28F3N9O2/c1-14-12-33(5-6-34(14)15(2)36)22-29-18-20(32-7-9-37-10-8-32)30-19(16-3-4-17(27)28-11-16)31-21(18)35(22)13-23(24,25)26/h3-4,11,14H,5-10,12-13H2,1-2H3,(H2,27,28)/t14-/m0/s1
• InChIKey: XHWIPIDEKXXFCI-AWEZNQCLSA-N
• XLogP: 1.93
• TPSA: 118.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 162558833) is 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4ccc(N)nc4)nc3n2CC(F)(F)F)C[C@@H]1C.

What is the InChIKey of 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is XHWIPIDEKXXFCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28F3N9O2/c1-14-12-33(5-6-34(14)15(2)36)22-29-18-20(32-7-9-37-10-8-32)30-19(16-3-4-17(27)28-11-16)31-21(18)35(22)13-23(24,25)26/h3-4,11,14H,5-10,12-13H2,1-2H3,(H2,27,28)/t14-/m0/s1.

What are the key properties of 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone?

1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 519.53 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[2-(6-amino-3-pyridinyl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 162558833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).