5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H31ClF3N7O2 — CID 146556102

IUPAC5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2nc(-c3ccc(Cl)cc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H31ClF3N7O2/c1-20-4-11-25(46-32-28-30(43(3)19-38-28)40-29(41-32)21-5-8-23(34)9-6-21)17-26(20)31(45)39-24-10-7-22(27(16-24)33(35,36)37)18-44-14-12-42(2)13-15-44/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,39,45)
InChIKeyCUBGSFCZUACOCO-UHFFFAOYSA-N
MW650.11 g/mol
LogP6.80
Rot. Bonds7

About 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556102) has the molecular formula C33H31ClF3N7O2 and a molecular weight of 650.11 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146556102
Molecular FormulaC33H31ClF3N7O2
Molecular Weight650.11 g/mol
Exact Mass649.22
IUPAC Name5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2nc(-c3ccc(Cl)cc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H31ClF3N7O2/c1-20-4-11-25(46-32-28-30(43(3)19-38-28)40-29(41-32)21-5-8-23(34)9-6-21)17-26(20)31(45)39-24-10-7-22(27(16-24)33(35,36)37)18-44-14-12-42(2)13-15-44/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,39,45)
InChIKeyCUBGSFCZUACOCO-UHFFFAOYSA-N
XLogP6.80
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.11
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556102) is 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(Oc2nc(-c3ccc(Cl)cc3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CUBGSFCZUACOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N7O2/c1-20-4-11-25(46-32-28-30(43(3)19-38-28)40-29(41-32)21-5-8-23(34)9-6-21)17-26(20)31(45)39-24-10-7-22(27(16-24)33(35,36)37)18-44-14-12-42(2)13-15-44/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,39,45).
What are the key properties of 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 650.11 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).