6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide

C26H25F3N6O2S — CID 24763294

IUPAC6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3csc4cc(Oc5ccnc(N)n5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H25F3N6O2S/c1-34-8-10-35(11-9-34)14-16-2-3-17(12-21(16)26(27,28)29)32-24(36)20-15-38-22-13-18(4-5-19(20)22)37-23-6-7-31-25(30)33-23/h2-7,12-13,15H,8-11,14H2,1H3,(H,32,36)(H2,30,31,33)
InChIKeyZEFSRGRDJMBMGV-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.08
Rot. Bonds6

About 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide

6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 24763294) has the molecular formula C26H25F3N6O2S and a molecular weight of 542.59 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
PubChem CID24763294
Molecular FormulaC26H25F3N6O2S
Molecular Weight542.59 g/mol
Exact Mass542.17
IUPAC Name6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3csc4cc(Oc5ccnc(N)n5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H25F3N6O2S/c1-34-8-10-35(11-9-34)14-16-2-3-17(12-21(16)26(27,28)29)32-24(36)20-15-38-22-13-18(4-5-19(20)22)37-23-6-7-31-25(30)33-23/h2-7,12-13,15H,8-11,14H2,1H3,(H,32,36)(H2,30,31,33)
InChIKeyZEFSRGRDJMBMGV-UHFFFAOYSA-N
XLogP5.08
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide (CID 24763294) is 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3csc4cc(Oc5ccnc(N)n5)ccc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is ZEFSRGRDJMBMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2S/c1-34-8-10-35(11-9-34)14-16-2-3-17(12-21(16)26(27,28)29)32-24(36)20-15-38-22-13-18(4-5-19(20)22)37-23-6-7-31-25(30)33-23/h2-7,12-13,15H,8-11,14H2,1H3,(H,32,36)(H2,30,31,33).
What are the key properties of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide?
6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24763294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).