2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

C146H152ClF9N34O27S3 — CID 163912490

About 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 163912490) has the molecular formula C146H152ClF9N34O27S3 and a molecular weight of 3117.67 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
• PubChem CID: 163912490
• Molecular Formula: C146H152ClF9N34O27S3
• Molecular Weight: 3117.67 g/mol
• Exact Mass: 3115.03
• IUPAC Name: 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
• SMILES: CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl.COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C25H27F3N6O3S.C24H28ClN7O2.C21H20F3N5O3S.C20H21F3N8O3S.4C14H14N2O4/c1-33-10-12-34(13-11-33)23(35)18-6-8-19(9-7-18)31-24-30-16-21(25(26,27)28)22(32-24)29-15-17-4-3-5-20(14-17)38(2,36)37;1-26-23(33)17-6-4-5-7-19(17)28-22-18(25)15-27-24(30-22)29-20-9-8-16(14-21(20)34-3)32-12-10-31(2)11-13-32;1-25-19(30)14-6-8-15(9-7-14)28-20-27-12-17(21(22,23)24)18(29-20)26-11-13-4-3-5-16(10-13)33(2,31)32;1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;4*1-20-11-4-2-3-8-9(11)7-16(14(8)19)10-5-6-12(17)15-13(10)18/h3-9,14,16H,10-13,15H2,1-2H3,(H2,29,30,31,32);4-9,14-15H,10-13H2,1-3H3,(H,26,33)(H2,27,28,29,30);3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29);4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);4*2-4,10H,5-7H2,1H3,(H,15,17,18)
• InChIKey: QTIZLELGJZKDOC-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 760.20 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 48
• Rotatable Bonds: 37
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3117.67
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?

The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 163912490) is 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?

The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl.COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?

The InChIKey is QTIZLELGJZKDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S.C24H28ClN7O2.C21H20F3N5O3S.C20H21F3N8O3S.4C14H14N2O4/c1-33-10-12-34(13-11-33)23(35)18-6-8-19(9-7-18)31-24-30-16-21(25(26,27)28)22(32-24)29-15-17-4-3-5-20(14-17)38(2,36)37;1-26-23(33)17-6-4-5-7-19(17)28-22-18(25)15-27-24(30-22)29-20-9-8-16(14-21(20)34-3)32-12-10-31(2)11-13-32;1-25-19(30)14-6-8-15(9-7-14)28-20-27-12-17(21(22,23)24)18(29-20)26-11-13-4-3-5-16(10-13)33(2,31)32;1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;4*1-20-11-4-2-3-8-9(11)7-16(14(8)19)10-5-6-12(17)15-13(10)18/h3-9,14,16H,10-13,15H2,1-2H3,(H2,29,30,31,32);4-9,14-15H,10-13H2,1-3H3,(H,26,33)(H2,27,28,29,30);3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29);4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);4*2-4,10H,5-7H2,1H3,(H,15,17,18).

What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?

2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 3117.67 g/mol, XLogP of 15.21, 37 rotatable bonds, 15 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 163912490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).