N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide

C30H33F3N8O2 — CID 118152417

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5ccn(C)n5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H33F3N8O2/c1-4-40-11-13-41(14-12-40)18-22-7-8-23(16-24(22)30(31,32)33)36-29(42)21-6-5-20(2)25(15-21)43-28-17-27(34-19-35-28)37-26-9-10-39(3)38-26/h5-10,15-17,19H,4,11-14,18H2,1-3H3,(H,36,42)(H,34,35,37,38)
InChIKeyIVMXZQAMEUPQFS-UHFFFAOYSA-N
MW594.64 g/mol
LogP5.46
Rot. Bonds9

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide (PubChem CID 118152417) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide
PubChem CID118152417
Molecular FormulaC30H33F3N8O2
Molecular Weight594.64 g/mol
Exact Mass594.27
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5ccn(C)n5)ncn4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H33F3N8O2/c1-4-40-11-13-41(14-12-40)18-22-7-8-23(16-24(22)30(31,32)33)36-29(42)21-6-5-20(2)25(15-21)43-28-17-27(34-19-35-28)37-26-9-10-39(3)38-26/h5-10,15-17,19H,4,11-14,18H2,1-3H3,(H,36,42)(H,34,35,37,38)
InChIKeyIVMXZQAMEUPQFS-UHFFFAOYSA-N
XLogP5.46
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide (CID 118152417) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4cc(Nc5ccn(C)n5)ncn4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide?
The InChIKey is IVMXZQAMEUPQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c1-4-40-11-13-41(14-12-40)18-22-7-8-23(16-24(22)30(31,32)33)36-29(42)21-6-5-20(2)25(15-21)43-28-17-27(34-19-35-28)37-26-9-10-39(3)38-26/h5-10,15-17,19H,4,11-14,18H2,1-3H3,(H,36,42)(H,34,35,37,38).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide has a molecular weight of 594.64 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[6-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 118152417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).