3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C26H29F3N6O2 — CID 118139872

IUPAC3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(N)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H29F3N6O2/c1-3-34-8-10-35(11-9-34)15-19-6-7-20(13-21(19)26(27,28)29)33-25(36)18-5-4-17(2)22(12-18)37-24-14-23(30)31-16-32-24/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H,33,36)(H2,30,31,32)
InChIKeyCXDDSIHNNLQHGV-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.57
Rot. Bonds7

About 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 118139872) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID118139872
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(N)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H29F3N6O2/c1-3-34-8-10-35(11-9-34)15-19-6-7-20(13-21(19)26(27,28)29)33-25(36)18-5-4-17(2)22(12-18)37-24-14-23(30)31-16-32-24/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H,33,36)(H2,30,31,32)
InChIKeyCXDDSIHNNLQHGV-UHFFFAOYSA-N
XLogP4.57
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide 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 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 118139872) is 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(N)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is CXDDSIHNNLQHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-3-34-8-10-35(11-9-34)15-19-6-7-20(13-21(19)26(27,28)29)33-25(36)18-5-4-17(2)22(12-18)37-24-14-23(30)31-16-32-24/h4-7,12-14,16H,3,8-11,15H2,1-2H3,(H,33,36)(H2,30,31,32).
What are the key properties of 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 514.55 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 118139872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).