N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide

C₂₅H₂₄F₃N₇O₂ — CID 117086112

About N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide

N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (PubChem CID 117086112) has the molecular formula C₂₅H₂₄F₃N₇O₂ and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
• PubChem CID: 117086112
• Molecular Formula: C₂₅H₂₄F₃N₇O₂
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Nc2nc(N3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C25H24F3N7O2/c1-16(36)30-19-6-8-20(9-7-19)31-22-21-23(33-24(32-22)34-10-12-37-13-11-34)35(15-29-21)14-17-2-4-18(5-3-17)25(26,27)28/h2-9,15H,10-14H2,1H3,(H,30,36)(H,31,32,33)
• InChIKey: NYBFRZBAOHTRIS-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (CID 117086112) is N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(N3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?

The InChIKey is NYBFRZBAOHTRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-16(36)30-19-6-8-20(9-7-19)31-22-21-23(33-24(32-22)34-10-12-37-13-11-34)35(15-29-21)14-17-2-4-18(5-3-17)25(26,27)28/h2-9,15H,10-14H2,1H3,(H,30,36)(H,31,32,33).

What are the key properties of N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?

N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide has a molecular weight of 511.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117086112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117086112 — identifiers, structure, computed properties (public domain)

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