1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C122H121Cl2N37O9 — CID 159875674

About 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 159875674) has the molecular formula C122H121Cl2N37O9 and a molecular weight of 2320.47 g/mol. Its IUPAC name is 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• PubChem CID: 159875674
• Molecular Formula: C122H121Cl2N37O9
• Molecular Weight: 2320.47 g/mol
• Exact Mass: 2317.95
• IUPAC Name: 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cnnc(Cl)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cnnc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2nc(OC)ncc2C#N)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2nc(OC)ncc2Cl)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccnnc2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cn[nH]c2C)ncc1C
• InChI: InChI=1S/C22H21N7O2.C21H21ClN6O2.C21H22N6O2.C20H19ClN6O.C19H20N6O.C19H18N6O/c1-5-17(30)9-15-8-13(2)6-7-18(15)26-19-14(3)11-24-21(27-19)28-20-16(10-23)12-25-22(29-20)31-4;1-5-15(29)9-14-8-12(2)6-7-17(14)25-18-13(3)10-23-20(26-18)27-19-16(22)11-24-21(28-19)30-4;1-5-17(28)9-15-8-13(2)6-7-18(15)25-20-14(3)11-22-21(26-20)24-16-10-19(29-4)27-23-12-16;1-4-16(28)8-14-7-12(2)5-6-17(14)25-19-13(3)10-22-20(26-19)24-15-9-18(21)27-23-11-15;1-4-15(26)9-14-7-5-6-8-16(14)22-18-12(2)10-20-19(24-18)23-17-11-21-25-13(17)3;1-3-16(26)10-14-6-4-5-7-17(14)24-18-13(2)11-20-19(25-18)23-15-8-9-21-22-12-15/h5-8,11-12H,1,9H2,2-4H3,(H2,24,25,26,27,28,29);5-8,10-11H,1,9H2,2-4H3,(H2,23,24,25,26,27,28);5-8,10-12H,1,9H2,2-4H3,(H2,22,24,25,26,27);4-7,9-11H,1,8H2,2-3H3,(H2,22,24,25,26,27);4-8,10-11H,1,9H2,2-3H3,(H,21,25)(H2,20,22,23,24);3-9,11-12H,1,10H2,2H3,(H2,20,21,23,24,25)
• InChIKey: NSWJVRRHYNDGSB-UHFFFAOYSA-N
• XLogP: 22.84
• TPSA: 610.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 45
• Rotatable Bonds: 45
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2320.47
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 159875674) is 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cnnc(Cl)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cnnc(OC)c2)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2nc(OC)ncc2C#N)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2nc(OC)ncc2Cl)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccnnc2)ncc1C.C=CC(=O)Cc1ccccc1Nc1nc(Nc2cn[nH]c2C)ncc1C.

What is the InChIKey of 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The InChIKey is NSWJVRRHYNDGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2.C21H21ClN6O2.C21H22N6O2.C20H19ClN6O.C19H20N6O.C19H18N6O/c1-5-17(30)9-15-8-13(2)6-7-18(15)26-19-14(3)11-24-21(27-19)28-20-16(10-23)12-25-22(29-20)31-4;1-5-15(29)9-14-8-12(2)6-7-17(14)25-18-13(3)10-23-20(26-18)27-19-16(22)11-24-21(28-19)30-4;1-5-17(28)9-15-8-13(2)6-7-18(15)25-20-14(3)11-22-21(26-20)24-16-10-19(29-4)27-23-12-16;1-4-16(28)8-14-7-12(2)5-6-17(14)25-19-13(3)10-22-20(26-19)24-15-9-18(21)27-23-11-15;1-4-15(26)9-14-7-5-6-8-16(14)22-18-12(2)10-20-19(24-18)23-17-11-21-25-13(17)3;1-3-16(26)10-14-6-4-5-7-17(14)24-18-13(2)11-20-19(25-18)23-15-8-9-21-22-12-15/h5-8,11-12H,1,9H2,2-4H3,(H2,24,25,26,27,28,29);5-8,10-11H,1,9H2,2-4H3,(H2,23,24,25,26,27,28);5-8,10-12H,1,9H2,2-4H3,(H2,22,24,25,26,27);4-7,9-11H,1,8H2,2-3H3,(H2,22,24,25,26,27);4-8,10-11H,1,9H2,2-3H3,(H,21,25)(H2,20,22,23,24);3-9,11-12H,1,10H2,2H3,(H2,20,21,23,24,25).

What are the key properties of 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 2320.47 g/mol, XLogP of 22.84, 45 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(6-chloropyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;2-methoxy-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]pyrimidine-5-carbonitrile;1-[2-[[2-[(6-methoxypyridazin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-(pyridazin-4-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 159875674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).