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

C32H28Cl2F3N7O2 — CID 146556311

IUPAC2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccc(Cl)c5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H28Cl2F3N7O2/c1-42-10-12-44(13-11-42)17-20-6-7-22(15-25(20)32(35,36)37)39-30(45)24-16-23(8-9-26(24)34)46-31-27-29(43(2)18-38-27)40-28(41-31)19-4-3-5-21(33)14-19/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,39,45)
InChIKeyXHWIHPIDJLOQKR-UHFFFAOYSA-N
MW670.52 g/mol
LogP7.15
Rot. Bonds7

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

2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556311) has the molecular formula C32H28Cl2F3N7O2 and a molecular weight of 670.52 g/mol. Its IUPAC name is 2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146556311
Molecular FormulaC32H28Cl2F3N7O2
Molecular Weight670.52 g/mol
Exact Mass669.16
IUPAC Name2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccc(Cl)c5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H28Cl2F3N7O2/c1-42-10-12-44(13-11-42)17-20-6-7-22(15-25(20)32(35,36)37)39-30(45)24-16-23(8-9-26(24)34)46-31-27-29(43(2)18-38-27)40-28(41-31)19-4-3-5-21(33)14-19/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,39,45)
InChIKeyXHWIHPIDJLOQKR-UHFFFAOYSA-N
XLogP7.15
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.52
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-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 2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556311) is 2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccc(Cl)c5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XHWIHPIDJLOQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F3N7O2/c1-42-10-12-44(13-11-42)17-20-6-7-22(15-25(20)32(35,36)37)39-30(45)24-16-23(8-9-26(24)34)46-31-27-29(43(2)18-38-27)40-28(41-31)19-4-3-5-21(33)14-19/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,39,45).
What are the key properties of 2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 670.52 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(3-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).