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

C32H31F3N8O2 — CID 146556254

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

N-[2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556254) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is N-[2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556254
• Molecular Formula: C32H31F3N8O2
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.25
• IUPAC Name: N-[2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(Oc2nc(-c3ccncc3)nc3c2ncn3C)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H31F3N8O2/c1-20-4-7-24(45-31-27-29(42(3)19-37-27)39-28(40-31)21-8-10-36-11-9-21)17-26(20)38-30(44)22-5-6-23(25(16-22)32(33,34)35)18-43-14-12-41(2)13-15-43/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,38,44)
• InChIKey: HAMPQHYUWVHJGK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146556254) is N-[2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-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-pyridin-4-ylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Oc2nc(-c3ccncc3)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-pyridin-4-ylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is HAMPQHYUWVHJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-20-4-7-24(45-31-27-29(42(3)19-37-27)39-28(40-31)21-8-10-36-11-9-21)17-26(20)38-30(44)22-5-6-23(25(16-22)32(33,34)35)18-43-14-12-41(2)13-15-43/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,38,44).

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

N-[2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 616.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).