5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine

C126H120Br3ClF10N26O5 — CID 162200241

About 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine

5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine (PubChem CID 162200241) has the molecular formula C126H120Br3ClF10N26O5 and a molecular weight of 2543.67 g/mol. Its IUPAC name is 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine
• PubChem CID: 162200241
• Molecular Formula: C126H120Br3ClF10N26O5
• Molecular Weight: 2543.67 g/mol
• Exact Mass: 2538.70
• IUPAC Name: 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine
• SMILES: CC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3Br)cc(F)c2C1.CC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3Br)cc(F)c2C1.CC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3Cl)cc(F)c2C1.CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5c(c4F)C=C(C)C5)c3Br)cc2)CC1.[C-]#[N+]c1c(Nc2ccc(N3CCN(CC)CC3)cc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2
• InChI: InChI=1S/C27H26F2N6O.C26H26BrF2N5O.C25H24BrF2N5O.C24H22BrF2N5O.C24H22ClF2N5O/c1-4-34-9-11-35(12-10-34)19-7-5-18(6-8-19)33-26-25(30-3)27(32-16-31-26)36-23-15-22(28)20-13-17(2)14-21(20)24(23)29;1-3-33-8-10-34(11-9-33)18-6-4-17(5-7-18)32-25-23(27)26(31-15-30-25)35-22-14-21(28)19-12-16(2)13-20(19)24(22)29;1-15-11-18-19(12-15)23(28)21(13-20(18)27)34-25-22(26)24(29-14-30-25)31-16-3-5-17(6-4-16)33-9-7-32(2)8-10-33;2*1-14-10-17-18(11-14)22(27)20(12-19(17)26)33-24-21(25)23(29-13-30-24)31-15-2-4-16(5-3-15)32-8-6-28-7-9-32/h5-8,14-16H,4,9-13H2,1-2H3,(H,31,32,33);4-7,13-15H,3,8-12H2,1-2H3,(H,30,31,32);3-6,12-14H,7-11H2,1-2H3,(H,29,30,31);2*2-5,11-13,28H,6-10H2,1H3,(H,29,30,31)
• InChIKey: ZRMGAXRLESZHFR-UHFFFAOYSA-N
• XLogP: 28.60
• TPSA: 289.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2543.67
LogP ≤ 5	28.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine?

The IUPAC name of 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine (CID 162200241) is 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine.

What is the SMILES notation for 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine?

The canonical SMILES for 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine is CC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3Br)cc(F)c2C1.CC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3Br)cc(F)c2C1.CC1=Cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3Cl)cc(F)c2C1.CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5c(c4F)C=C(C)C5)c3Br)cc2)CC1.[C-]#[N+]c1c(Nc2ccc(N3CCN(CC)CC3)cc2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.

What is the InChIKey of 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine?

The InChIKey is ZRMGAXRLESZHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O.C26H26BrF2N5O.C25H24BrF2N5O.C24H22BrF2N5O.C24H22ClF2N5O/c1-4-34-9-11-35(12-10-34)19-7-5-18(6-8-19)33-26-25(30-3)27(32-16-31-26)36-23-15-22(28)20-13-17(2)14-21(20)24(23)29;1-3-33-8-10-34(11-9-33)18-6-4-17(5-7-18)32-25-23(27)26(31-15-30-25)35-22-14-21(28)19-12-16(2)13-20(19)24(22)29;1-15-11-18-19(12-15)23(28)21(13-20(18)27)34-25-22(26)24(29-14-30-25)31-16-3-5-17(6-4-16)33-9-7-32(2)8-10-33;2*1-14-10-17-18(11-14)22(27)20(12-19(17)26)33-24-21(25)23(29-13-30-24)31-15-2-4-16(5-3-15)32-8-6-28-7-9-32/h5-8,14-16H,4,9-13H2,1-2H3,(H,31,32,33);4-7,13-15H,3,8-12H2,1-2H3,(H,30,31,32);3-6,12-14H,7-11H2,1-2H3,(H,29,30,31);2*2-5,11-13,28H,6-10H2,1H3,(H,29,30,31).

What are the key properties of 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine?

5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine has a molecular weight of 2543.67 g/mol, XLogP of 28.60, 27 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine is sourced from PubChem (CID 162200241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).