5-cyclobutyl-N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine

C26H28F2N6OS — CID 158476722

About 5-cyclobutyl-N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine

5-cyclobutyl-N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 158476722) has the molecular formula C26H28F2N6OS and a molecular weight of 510.61 g/mol. Its IUPAC name is 5-cyclobutyl-N-[2-[(4,7-difluoro-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-cyclobutyl-N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
• PubChem CID: 158476722
• Molecular Formula: C26H28F2N6OS
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.20
• IUPAC Name: 5-cyclobutyl-N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
• SMILES: CC1=Cc2c(F)c(Oc3nc(Nc4ncc(C5CCC5)s4)cc(N4CCN(C)CC4)n3)cc(F)c2C1
• InChI: InChI=1S/C26H28F2N6OS/c1-15-10-17-18(11-15)24(28)20(12-19(17)27)35-25-30-22(13-23(32-25)34-8-6-33(2)7-9-34)31-26-29-14-21(36-26)16-4-3-5-16/h11-14,16H,3-10H2,1-2H3,(H,29,30,31,32)
• InChIKey: WNRAUQTXXMZOOO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-N-[2-[(4,7-difluoro-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-cyclobutyl-N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 158476722) is 5-cyclobutyl-N-[2-[(4,7-difluoro-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-cyclobutyl-N-[2-[(4,7-difluoro-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-cyclobutyl-N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine is CC1=Cc2c(F)c(Oc3nc(Nc4ncc(C5CCC5)s4)cc(N4CCN(C)CC4)n3)cc(F)c2C1.

What is the InChIKey of 5-cyclobutyl-N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?

The InChIKey is WNRAUQTXXMZOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6OS/c1-15-10-17-18(11-15)24(28)20(12-19(17)27)35-25-30-22(13-23(32-25)34-8-6-33(2)7-9-34)31-26-29-14-21(36-26)16-4-3-5-16/h11-14,16H,3-10H2,1-2H3,(H,29,30,31,32).

What are the key properties of 5-cyclobutyl-N-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?

5-cyclobutyl-N-[2-[(4,7-difluoro-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 510.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-N-[2-[(4,7-difluoro-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 158476722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).