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

C25H24F3N7O2S — CID 24762707

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

6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 24762707) has the molecular formula C25H24F3N7O2S and a molecular weight of 543.58 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide
• PubChem CID: 24762707
• Molecular Formula: C25H24F3N7O2S
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.17
• IUPAC Name: 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3nsc4cc(Oc5ccnc(N)n5)ccc34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C25H24F3N7O2S/c1-34-8-10-35(11-9-34)14-15-2-3-16(12-19(15)25(26,27)28)31-23(36)22-18-5-4-17(13-20(18)38-33-22)37-21-6-7-30-24(29)32-21/h2-7,12-13H,8-11,14H2,1H3,(H,31,36)(H2,29,30,32)
• InChIKey: GZVRJAUVYZUJMP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-1,2-benzothiazole-3-carboxamide?

The IUPAC name of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide (CID 24762707) is 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide.

What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide?

The canonical SMILES for 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3nsc4cc(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]-1,2-benzothiazole-3-carboxamide?

The InChIKey is GZVRJAUVYZUJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2S/c1-34-8-10-35(11-9-34)14-15-2-3-16(12-19(15)25(26,27)28)31-23(36)22-18-5-4-17(13-20(18)38-33-22)37-21-6-7-30-24(29)32-21/h2-7,12-13H,8-11,14H2,1H3,(H,31,36)(H2,29,30,32).

What are the key properties of 6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide?

6-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 543.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 24762707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).