5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine

C112H116Br2Cl3F3N30O5S5 — CID 158458146

IUPAC5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCC1=Cc2c(ccc(Oc3nc(Nc4ncc(Br)s4)cc(N4CCN(C)CC4)n3)c2C)C1.CC1=Cc2c(ccc(Oc3nc(Nc4ncc(Cl)s4)cc(N4CCN(C)CC4)n3)c2C)C1.CC1=Cc2cc(Oc3nc(Nc4ncc(Br)s4)cc(N4CCN(C)CC4)n3)cc(F)c2C1.CC1=Cc2cc(Oc3nc(Nc4ncc(Cl)s4)cc(N4CCN(C)CC4)n3)c(F)cc2C1.CC1=Cc2cc(Oc3nc(Nc4ncc(Cl)s4)cc(N4CCN(C)CC4)n3)cc(F)c2C1
InChIInChI=1S/C23H25BrN6OS.C23H25ClN6OS.C22H22BrFN6OS.2C22H22ClFN6OS/c2*1-14-10-16-4-5-18(15(2)17(16)11-14)31-22-26-20(27-23-25-13-19(24)32-23)12-21(28-22)30-8-6-29(3)7-9-30;2*1-13-7-14-9-15(10-17(24)16(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;1-13-7-14-9-16(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/h2*4-5,11-13H,6-10H2,1-3H3,(H,25,26,27,28);2*7,9-12H,3-6,8H2,1-2H3,(H,25,26,27,28);8-12H,3-7H2,1-2H3,(H,25,26,27,28)
InChIKeyHEVBZLDQWYKQJY-UHFFFAOYSA-N
MW2445.86 g/mol
LogP25.42
Rot. Bonds25

About 5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-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-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 158458146) has the molecular formula C112H116Br2Cl3F3N30O5S5 and a molecular weight of 2445.86 g/mol. Its IUPAC name is 5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID158458146
Molecular FormulaC112H116Br2Cl3F3N30O5S5
Molecular Weight2445.86 g/mol
Exact Mass2440.57
IUPAC Name5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCC1=Cc2c(ccc(Oc3nc(Nc4ncc(Br)s4)cc(N4CCN(C)CC4)n3)c2C)C1.CC1=Cc2c(ccc(Oc3nc(Nc4ncc(Cl)s4)cc(N4CCN(C)CC4)n3)c2C)C1.CC1=Cc2cc(Oc3nc(Nc4ncc(Br)s4)cc(N4CCN(C)CC4)n3)cc(F)c2C1.CC1=Cc2cc(Oc3nc(Nc4ncc(Cl)s4)cc(N4CCN(C)CC4)n3)c(F)cc2C1.CC1=Cc2cc(Oc3nc(Nc4ncc(Cl)s4)cc(N4CCN(C)CC4)n3)cc(F)c2C1
InChIInChI=1S/C23H25BrN6OS.C23H25ClN6OS.C22H22BrFN6OS.2C22H22ClFN6OS/c2*1-14-10-16-4-5-18(15(2)17(16)11-14)31-22-26-20(27-23-25-13-19(24)32-23)12-21(28-22)30-8-6-29(3)7-9-30;2*1-13-7-14-9-15(10-17(24)16(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;1-13-7-14-9-16(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/h2*4-5,11-13H,6-10H2,1-3H3,(H,25,26,27,28);2*7,9-12H,3-6,8H2,1-2H3,(H,25,26,27,28);8-12H,3-7H2,1-2H3,(H,25,26,27,28)
InChIKeyHEVBZLDQWYKQJY-UHFFFAOYSA-N
XLogP25.42
TPSA332.05 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds25
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002445.86
LogP ≤ 525.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Analyze 5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-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-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 158458146) is 5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-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-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-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-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine is CC1=Cc2c(ccc(Oc3nc(Nc4ncc(Br)s4)cc(N4CCN(C)CC4)n3)c2C)C1.CC1=Cc2c(ccc(Oc3nc(Nc4ncc(Cl)s4)cc(N4CCN(C)CC4)n3)c2C)C1.CC1=Cc2cc(Oc3nc(Nc4ncc(Br)s4)cc(N4CCN(C)CC4)n3)cc(F)c2C1.CC1=Cc2cc(Oc3nc(Nc4ncc(Cl)s4)cc(N4CCN(C)CC4)n3)c(F)cc2C1.CC1=Cc2cc(Oc3nc(Nc4ncc(Cl)s4)cc(N4CCN(C)CC4)n3)cc(F)c2C1.
What is the InChIKey of 5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is HEVBZLDQWYKQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6OS.C23H25ClN6OS.C22H22BrFN6OS.2C22H22ClFN6OS/c2*1-14-10-16-4-5-18(15(2)17(16)11-14)31-22-26-20(27-23-25-13-19(24)32-23)12-21(28-22)30-8-6-29(3)7-9-30;2*1-13-7-14-9-15(10-17(24)16(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;1-13-7-14-9-16(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/h2*4-5,11-13H,6-10H2,1-3H3,(H,25,26,27,28);2*7,9-12H,3-6,8H2,1-2H3,(H,25,26,27,28);8-12H,3-7H2,1-2H3,(H,25,26,27,28).
What are the key properties of 5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-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-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-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 2445.86 g/mol, XLogP of 25.42, 25 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-bromo-N-[2-[(7-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-N-[2-[(2,4-dimethyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine;5-chloro-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-chloro-N-[2-[(7-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 158458146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).