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

C33H32F3N7O3 — CID 146555595

IUPAC5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2nc(-c3cccc(O)c3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H32F3N7O3/c1-20-7-10-25(46-32-28-30(42(3)19-37-28)39-29(40-32)21-5-4-6-24(44)15-21)17-26(20)31(45)38-23-9-8-22(27(16-23)33(34,35)36)18-43-13-11-41(2)12-14-43/h4-10,15-17,19,44H,11-14,18H2,1-3H3,(H,38,45)
InChIKeyDGEWVPBWDVROFV-UHFFFAOYSA-N
MW631.66 g/mol
LogP5.86
Rot. Bonds7

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

5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555595) has the molecular formula C33H32F3N7O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is 5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146555595
Molecular FormulaC33H32F3N7O3
Molecular Weight631.66 g/mol
Exact Mass631.25
IUPAC Name5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Oc2nc(-c3cccc(O)c3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C33H32F3N7O3/c1-20-7-10-25(46-32-28-30(42(3)19-37-28)39-29(40-32)21-5-4-6-24(44)15-21)17-26(20)31(45)38-23-9-8-22(27(16-23)33(34,35)36)18-43-13-11-41(2)12-14-43/h4-10,15-17,19,44H,11-14,18H2,1-3H3,(H,38,45)
InChIKeyDGEWVPBWDVROFV-UHFFFAOYSA-N
XLogP5.86
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146555595) is 5-[2-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(Oc2nc(-c3cccc(O)c3)nc3c2ncn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DGEWVPBWDVROFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O3/c1-20-7-10-25(46-32-28-30(42(3)19-37-28)39-29(40-32)21-5-4-6-24(44)15-21)17-26(20)31(45)38-23-9-8-22(27(16-23)33(34,35)36)18-43-13-11-41(2)12-14-43/h4-10,15-17,19,44H,11-14,18H2,1-3H3,(H,38,45).
What are the key properties of 5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 631.66 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxyphenyl)-9-methylpurin-6-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).