5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine

C22H22BrFN6OS — CID 159281672

About 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine

5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 159281672) has the molecular formula C22H22BrFN6OS and a molecular weight of 517.43 g/mol. Its IUPAC name is 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
• PubChem CID: 159281672
• Molecular Formula: C22H22BrFN6OS
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.07
• IUPAC Name: 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
• SMILES: CC1=Cc2cc(Oc3nc(Nc4ncc(Br)s4)cc(N4CCN(C)CC4)n3)c(F)cc2C1
• InChI: InChI=1S/C22H22BrFN6OS/c1-13-7-14-9-16(24)17(10-15(14)8-13)31-21-26-19(27-22-25-12-18(23)32-22)11-20(28-21)30-5-3-29(2)4-6-30/h8-12H,3-7H2,1-2H3,(H,25,26,27,28)
• InChIKey: LVMFMGCCXOYAGB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?

The IUPAC name of 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 159281672) is 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?

The canonical SMILES for 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine is CC1=Cc2cc(Oc3nc(Nc4ncc(Br)s4)cc(N4CCN(C)CC4)n3)c(F)cc2C1.

What is the InChIKey of 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?

The InChIKey is LVMFMGCCXOYAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN6OS/c1-13-7-14-9-16(24)17(10-15(14)8-13)31-21-26-19(27-22-25-12-18(23)32-22)11-20(28-21)30-5-3-29(2)4-6-30/h8-12H,3-7H2,1-2H3,(H,25,26,27,28).

What are the key properties of 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?

5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 517.43 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-[(6-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 159281672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).