2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide

C27H31F3N6O2 — CID 127049857

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide
SMILESCCN1CCN(Cc2ccc(CC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H31F3N6O2/c1-3-35-10-12-36(13-11-35)17-20-5-4-19(14-23(20)27(28,29)30)15-25(37)34-21-6-8-22(9-7-21)38-26-16-24(31-2)32-18-33-26/h4-9,14,16,18H,3,10-13,15,17H2,1-2H3,(H,34,37)(H,31,32,33)
InChIKeyVCUTUPKVQSSUTM-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.65
Rot. Bonds9

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide (PubChem CID 127049857) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide
PubChem CID127049857
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide
SMILESCCN1CCN(Cc2ccc(CC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H31F3N6O2/c1-3-35-10-12-36(13-11-35)17-20-5-4-19(14-23(20)27(28,29)30)15-25(37)34-21-6-8-22(9-7-21)38-26-16-24(31-2)32-18-33-26/h4-9,14,16,18H,3,10-13,15,17H2,1-2H3,(H,34,37)(H,31,32,33)
InChIKeyVCUTUPKVQSSUTM-UHFFFAOYSA-N
XLogP4.65
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide (CID 127049857) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide is CCN1CCN(Cc2ccc(CC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide?
The InChIKey is VCUTUPKVQSSUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-3-35-10-12-36(13-11-35)17-20-5-4-19(14-23(20)27(28,29)30)15-25(37)34-21-6-8-22(9-7-21)38-26-16-24(31-2)32-18-33-26/h4-9,14,16,18H,3,10-13,15,17H2,1-2H3,(H,34,37)(H,31,32,33).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide has a molecular weight of 528.58 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 127049857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).