3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone

C136H152Cl5F11N32O15 — CID 158932607

About 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone

3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone (PubChem CID 158932607) has the molecular formula C136H152Cl5F11N32O15 and a molecular weight of 2861.16 g/mol. Its IUPAC name is 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone.

Molecular Properties

• Compound Name: 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone
• PubChem CID: 158932607
• Molecular Formula: C136H152Cl5F11N32O15
• Molecular Weight: 2861.16 g/mol
• Exact Mass: 2857.04
• IUPAC Name: 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone
• SMILES: CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C(=O)NCc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(-c3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1.CN1CCN(Cc2ccc(Nc3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1.O=C(CNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)c(Cl)c1O.O=C(NCc1ncc(F)c(N2CCOCC2)n1)c1cc(Nc2cccc(C(F)(F)F)c2)cc(Cl)c1O
• InChI: InChI=1S/C30H38ClFN8O3.2C30H37ClFN7O3.2C23H20ClF4N5O3/c1-37-8-10-39(11-9-37)20-21-2-4-22(5-3-21)35-25-7-6-23(28(43)27(25)31)26(42)19-34-30-33-18-24(32)29(36-30)40-14-12-38(13-15-40)16-17-41;1-36-6-8-38(9-7-36)20-21-2-4-22(5-3-21)23-16-24(28(41)25(31)17-23)30(42)34-19-27-33-18-26(32)29(35-27)39-12-10-37(11-13-39)14-15-40;1-36-8-10-38(11-9-36)20-21-2-4-22(5-3-21)23-6-7-24(28(42)27(23)31)26(41)19-34-30-33-18-25(32)29(35-30)39-14-12-37(13-15-39)16-17-40;24-17-10-15(31-14-3-1-2-13(8-14)23(26,27)28)9-16(20(17)34)22(35)30-12-19-29-11-18(25)21(32-19)33-4-6-36-7-5-33;24-19-17(31-14-3-1-2-13(10-14)23(26,27)28)5-4-15(20(19)35)18(34)12-30-22-29-11-16(25)21(32-22)33-6-8-36-9-7-33/h2-7,18,35,41,43H,8-17,19-20H2,1H3,(H,33,34,36);2-5,16-18,40-41H,6-15,19-20H2,1H3,(H,34,42);2-7,18,40,42H,8-17,19-20H2,1H3,(H,33,34,35);1-3,8-11,31,34H,4-7,12H2,(H,30,35);1-5,10-11,31,35H,6-9,12H2,(H,29,30,32)
• InChIKey: JJGGLJPEWUPZCZ-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 536.15 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 45
• Rotatable Bonds: 43
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2861.16
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone?

The IUPAC name of 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone (CID 158932607) is 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone.

What is the SMILES notation for 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone?

The canonical SMILES for 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone is CN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C(=O)NCc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.CN1CCN(Cc2ccc(-c3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1.CN1CCN(Cc2ccc(Nc3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1.O=C(CNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)c(Cl)c1O.O=C(NCc1ncc(F)c(N2CCOCC2)n1)c1cc(Nc2cccc(C(F)(F)F)c2)cc(Cl)c1O.

What is the InChIKey of 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone?

The InChIKey is JJGGLJPEWUPZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN8O3.2C30H37ClFN7O3.2C23H20ClF4N5O3/c1-37-8-10-39(11-9-37)20-21-2-4-22(5-3-21)35-25-7-6-23(28(43)27(25)31)26(42)19-34-30-33-18-24(32)29(36-30)40-14-12-38(13-15-40)16-17-41;1-36-6-8-38(9-7-36)20-21-2-4-22(5-3-21)23-16-24(28(41)25(31)17-23)30(42)34-19-27-33-18-26(32)29(35-27)39-12-10-37(11-13-39)14-15-40;1-36-8-10-38(11-9-36)20-21-2-4-22(5-3-21)23-6-7-24(28(42)27(23)31)26(41)19-34-30-33-18-25(32)29(35-30)39-14-12-37(13-15-39)16-17-40;24-17-10-15(31-14-3-1-2-13(8-14)23(26,27)28)9-16(20(17)34)22(35)30-12-19-29-11-18(25)21(32-19)33-4-6-36-7-5-33;24-19-17(31-14-3-1-2-13(10-14)23(26,27)28)5-4-15(20(19)35)18(34)12-30-22-29-11-16(25)21(32-22)33-6-8-36-9-7-33/h2-7,18,35,41,43H,8-17,19-20H2,1H3,(H,33,34,36);2-5,16-18,40-41H,6-15,19-20H2,1H3,(H,34,42);2-7,18,40,42H,8-17,19-20H2,1H3,(H,33,34,35);1-3,8-11,31,34H,4-7,12H2,(H,30,35);1-5,10-11,31,35H,6-9,12H2,(H,29,30,32).

What are the key properties of 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone?

3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone has a molecular weight of 2861.16 g/mol, XLogP of 17.48, 43 rotatable bonds, 16 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]methyl]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide;3-chloro-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-hydroxy-5-[3-(trifluoromethyl)anilino]benzamide;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone;1-[3-chloro-2-hydroxy-4-[3-(trifluoromethyl)anilino]phenyl]-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethanone is sourced from PubChem (CID 158932607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).