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

C32H29ClF3N7O3 — CID 146556186

IUPAC2-chloro-5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccc(O)c5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29ClF3N7O3/c1-41-10-12-43(13-11-41)17-20-6-7-21(15-25(20)32(34,35)36)38-30(45)24-16-23(8-9-26(24)33)46-31-27-29(42(2)18-37-27)39-28(40-31)19-4-3-5-22(44)14-19/h3-9,14-16,18,44H,10-13,17H2,1-2H3,(H,38,45)
InChIKeyOHHHHJYIENWZCN-UHFFFAOYSA-N
MW652.08 g/mol
LogP6.20
Rot. Bonds7

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

2-chloro-5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556186) has the molecular formula C32H29ClF3N7O3 and a molecular weight of 652.08 g/mol. Its IUPAC name is 2-chloro-5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146556186
Molecular FormulaC32H29ClF3N7O3
Molecular Weight652.08 g/mol
Exact Mass651.20
IUPAC Name2-chloro-5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccc(O)c5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29ClF3N7O3/c1-41-10-12-43(13-11-41)17-20-6-7-21(15-25(20)32(34,35)36)38-30(45)24-16-23(8-9-26(24)33)46-31-27-29(42(2)18-37-27)39-28(40-31)19-4-3-5-22(44)14-19/h3-9,14-16,18,44H,10-13,17H2,1-2H3,(H,38,45)
InChIKeyOHHHHJYIENWZCN-UHFFFAOYSA-N
XLogP6.20
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.08
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(3-hydroxyphenyl)-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-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556186) is 2-chloro-5-[2-(3-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccc(O)c5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OHHHHJYIENWZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N7O3/c1-41-10-12-43(13-11-41)17-20-6-7-21(15-25(20)32(34,35)36)38-30(45)24-16-23(8-9-26(24)33)46-31-27-29(42(2)18-37-27)39-28(40-31)19-4-3-5-22(44)14-19/h3-9,14-16,18,44H,10-13,17H2,1-2H3,(H,38,45).
What are the key properties of 2-chloro-5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
2-chloro-5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 652.08 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).