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

C32H28Cl2F3N7O2 — CID 146556348

IUPAC2-chloro-5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccc(Cl)cc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H28Cl2F3N7O2/c1-42-11-13-44(14-12-42)17-20-5-8-22(15-25(20)32(35,36)37)39-30(45)24-16-23(9-10-26(24)34)46-31-27-29(43(2)18-38-27)40-28(41-31)19-3-6-21(33)7-4-19/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,39,45)
InChIKeyGCARIZFOAHOCBM-UHFFFAOYSA-N
MW670.52 g/mol
LogP7.15
Rot. Bonds7

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

2-chloro-5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556348) has the molecular formula C32H28Cl2F3N7O2 and a molecular weight of 670.52 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146556348
Molecular FormulaC32H28Cl2F3N7O2
Molecular Weight670.52 g/mol
Exact Mass669.16
IUPAC Name2-chloro-5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccc(Cl)cc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H28Cl2F3N7O2/c1-42-11-13-44(14-12-42)17-20-5-8-22(15-25(20)32(35,36)37)39-30(45)24-16-23(9-10-26(24)34)46-31-27-29(43(2)18-38-27)40-28(41-31)19-3-6-21(33)7-4-19/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,39,45)
InChIKeyGCARIZFOAHOCBM-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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-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-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556348) is 2-chloro-5-[2-(4-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-(4-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-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccc(Cl)cc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GCARIZFOAHOCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F3N7O2/c1-42-11-13-44(14-12-42)17-20-5-8-22(15-25(20)32(35,36)37)39-30(45)24-16-23(9-10-26(24)34)46-31-27-29(43(2)18-38-27)40-28(41-31)19-3-6-21(33)7-4-19/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,39,45).
What are the key properties of 2-chloro-5-[2-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
2-chloro-5-[2-(4-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-(4-chlorophenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).