N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C33H32F3N7O2 — CID 146556252

About N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556252) has the molecular formula C33H32F3N7O2 and a molecular weight of 615.66 g/mol. Its IUPAC name is N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556252
• Molecular Formula: C33H32F3N7O2
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.26
• IUPAC Name: N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(Oc2nc(-c3ccccc3)nc3c2ncn3C)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H32F3N7O2/c1-21-9-12-25(45-32-28-30(42(3)20-37-28)39-29(40-32)22-7-5-4-6-8-22)18-27(21)38-31(44)23-10-11-24(26(17-23)33(34,35)36)19-43-15-13-41(2)14-16-43/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,38,44)
• InChIKey: KWLVDJXXPRDXHM-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146556252) is N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Oc2nc(-c3ccccc3)nc3c2ncn3C)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

What is the InChIKey of N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is KWLVDJXXPRDXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O2/c1-21-9-12-25(45-32-28-30(42(3)20-37-28)39-29(40-32)22-7-5-4-6-8-22)18-27(21)38-31(44)23-10-11-24(26(17-23)33(34,35)36)19-43-15-13-41(2)14-16-43/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,38,44).

What are the key properties of N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 615.66 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-(9-methyl-2-phenylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).