N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide

C27H28F3N7O2 — CID 71254198

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5nc[nH]c45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H28F3N7O2/c1-3-36-8-10-37(11-9-36)14-19-6-7-20(13-21(19)27(28,29)30)35-25(38)18-5-4-17(2)22(12-18)39-26-23-24(32-15-31-23)33-16-34-26/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H,35,38)(H,31,32,33,34)
InChIKeyRZQFCHNDHATQDP-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.86
Rot. Bonds7

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide (PubChem CID 71254198) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide
PubChem CID71254198
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5nc[nH]c45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H28F3N7O2/c1-3-36-8-10-37(11-9-36)14-19-6-7-20(13-21(19)27(28,29)30)35-25(38)18-5-4-17(2)22(12-18)39-26-23-24(32-15-31-23)33-16-34-26/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H,35,38)(H,31,32,33,34)
InChIKeyRZQFCHNDHATQDP-UHFFFAOYSA-N
XLogP4.86
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride
CID 146018965
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(8H-pyrrolo[3,2-g]quinazolin-4-yloxy)benzamide
CID 169304271
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;trihydrochloride
CID 91826514
3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135386044
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-g]quinazolin-8-yl]oxybenzamide
CID 169304253
3-[6-(2-cyclopropyl-2-oxoethyl)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(6-ethylpyrimidin-4-yl)oxy-4-methylbenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(6-methylpyrimidin-4-yl)oxybenzamide;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(2-oxobutyl)pyrimidin-4-yl]oxybenzamide
CID 159506799
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylbenzamide
CID 134359922
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146556325
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 172907517
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylbenzamide
CID 67348071

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide (CID 71254198) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5nc[nH]c45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide?
The InChIKey is RZQFCHNDHATQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-3-36-8-10-37(11-9-36)14-19-6-7-20(13-21(19)27(28,29)30)35-25(38)18-5-4-17(2)22(12-18)39-26-23-24(32-15-31-23)33-16-34-26/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H,35,38)(H,31,32,33,34).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide has a molecular weight of 539.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide is sourced from PubChem (CID 71254198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).