1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

C128H122Cl6N30O11 — CID 158185748

About 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one

1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (PubChem CID 158185748) has the molecular formula C128H122Cl6N30O11 and a molecular weight of 2469.30 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
• PubChem CID: 158185748
• Molecular Formula: C128H122Cl6N30O11
• Molecular Weight: 2469.30 g/mol
• Exact Mass: 2464.80
• IUPAC Name: 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cccc(C(N)=O)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccnc(Cl)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccnc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccncc2C)ncc1Cl.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1Cl
• InChI: InChI=1S/C23H25N5O3.C22H20ClN5O2.2C21H20ClN5O2.C21H20ClN5O.C20H17Cl2N5O/c1-6-18(29)10-16-9-14(2)7-8-19(16)26-22-15(3)13-24-23(28-22)25-17-11-20(30-4)27-21(12-17)31-5;1-3-17(29)11-15-9-13(2)7-8-19(15)27-21-18(23)12-25-22(28-21)26-16-6-4-5-14(10-16)20(24)30;1-4-16(28)10-14-9-13(2)5-6-18(14)26-20-17(22)12-24-21(27-20)25-15-7-8-23-19(11-15)29-3;1-4-15(28)9-14-7-5-6-8-17(14)25-20-16(22)12-24-21(27-20)26-18-10-19(29-3)23-11-13(18)2;1-4-16(28)10-15-9-13(2)5-6-19(15)25-20-17(22)12-24-21(27-20)26-18-7-8-23-11-14(18)3;1-3-15(28)9-13-8-12(2)4-5-17(13)26-19-16(21)11-24-20(27-19)25-14-6-7-23-18(22)10-14/h6-9,11-13H,1,10H2,2-5H3,(H2,24,25,26,27,28);3-10,12H,1,11H2,2H3,(H2,24,30)(H2,25,26,27,28);4-9,11-12H,1,10H2,2-3H3,(H2,23,24,25,26,27);4-8,10-12H,1,9H2,2-3H3,(H2,23,24,25,26,27);4-9,11-12H,1,10H2,2-3H3,(H2,23,24,25,26,27);3-8,10-11H,1,9H2,2H3,(H2,23,24,25,26,27)
• InChIKey: FZCQPKXNKOGSOE-UHFFFAOYSA-N
• XLogP: 28.06
• TPSA: 545.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 47
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2469.30
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one (CID 158185748) is 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)nc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cccc(C(N)=O)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccnc(Cl)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccnc(OC)c2)ncc1Cl.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccncc2C)ncc1Cl.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1Cl.

What is the InChIKey of 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

The InChIKey is FZCQPKXNKOGSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3.C22H20ClN5O2.2C21H20ClN5O2.C21H20ClN5O.C20H17Cl2N5O/c1-6-18(29)10-16-9-14(2)7-8-19(16)26-22-15(3)13-24-23(28-22)25-17-11-20(30-4)27-21(12-17)31-5;1-3-17(29)11-15-9-13(2)7-8-19(15)27-21-18(23)12-25-22(28-21)26-16-6-4-5-14(10-16)20(24)30;1-4-16(28)10-14-9-13(2)5-6-18(14)26-20-17(22)12-24-21(27-20)25-15-7-8-23-19(11-15)29-3;1-4-15(28)9-14-7-5-6-8-17(14)25-20-16(22)12-24-21(27-20)26-18-10-19(29-3)23-11-13(18)2;1-4-16(28)10-15-9-13(2)5-6-19(15)25-20-17(22)12-24-21(27-20)26-18-7-8-23-11-14(18)3;1-3-15(28)9-13-8-12(2)4-5-17(13)26-19-16(21)11-24-20(27-19)25-14-6-7-23-18(22)10-14/h6-9,11-13H,1,10H2,2-5H3,(H2,24,25,26,27,28);3-10,12H,1,11H2,2H3,(H2,24,30)(H2,25,26,27,28);4-9,11-12H,1,10H2,2-3H3,(H2,23,24,25,26,27);4-8,10-12H,1,9H2,2-3H3,(H2,23,24,25,26,27);4-9,11-12H,1,10H2,2-3H3,(H2,23,24,25,26,27);3-8,10-11H,1,9H2,2H3,(H2,23,24,25,26,27).

What are the key properties of 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one?

1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one has a molecular weight of 2469.30 g/mol, XLogP of 28.06, 47 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-chloro-2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-5-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;3-[[5-chloro-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]benzamide;1-[2-[[5-chloro-2-[(3-methyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(2,6-dimethoxy-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one is sourced from PubChem (CID 158185748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).