N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide

C₃₂H₃₁F₃N₈O — CID 117094006

About N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide

N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (PubChem CID 117094006) has the molecular formula C₃₂H₃₁F₃N₈O and a molecular weight of 600.65 g/mol. Its IUPAC name is N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
• PubChem CID: 117094006
• Molecular Formula: C₃₂H₃₁F₃N₈O
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.26
• IUPAC Name: N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Nc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C32H31F3N8O/c1-21(44)37-25-9-11-26(12-10-25)38-30-28-31(43(20-36-28)19-22-3-7-24(8-4-22)32(33,34)35)40-29(39-30)23-5-13-27(14-6-23)42-17-15-41(2)16-18-42/h3-14,20H,15-19H2,1-2H3,(H,37,44)(H,38,39,40)
• InChIKey: KZHFBMNJJUEBHA-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (CID 117094006) is N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?

The InChIKey is KZHFBMNJJUEBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O/c1-21(44)37-25-9-11-26(12-10-25)38-30-28-31(43(20-36-28)19-22-3-7-24(8-4-22)32(33,34)35)40-29(39-30)23-5-13-27(14-6-23)42-17-15-41(2)16-18-42/h3-14,20H,15-19H2,1-2H3,(H,37,44)(H,38,39,40).

What are the key properties of N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?

N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide has a molecular weight of 600.65 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117094006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117094006 — identifiers, structure, computed properties (public domain)

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