2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine

C119H138F5N39O11S — CID 159555005

About 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine

2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine (PubChem CID 159555005) has the molecular formula C119H138F5N39O11S and a molecular weight of 2417.73 g/mol. Its IUPAC name is 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine
• PubChem CID: 159555005
• Molecular Formula: C119H138F5N39O11S
• Molecular Weight: 2417.73 g/mol
• Exact Mass: 2416.11
• IUPAC Name: 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine
• SMILES: C#CC(Oc1c(F)c(F)cc(F)c1F)c1ccc(COc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C=C(C(=O)N(C)C)C(O)c1ccc(COc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C=CC(=O)Cc1ccc(Cc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.C=Cc1nccn1CC#CCOc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OCC#CCCC(=O)c3cnc(F)s3)n2)n[nH]1
• InChI: InChI=1S/C27H25F4N7O3.C24H32N8O4.C24H29N7O.C22H25FN8O2S.C22H27N9O/c1-4-19(41-26-24(30)17(28)12-18(29)25(26)31)20-6-5-16(40-20)14-39-27-33-21(32-22-11-15(2)35-36-22)13-23(34-27)38-9-7-37(3)8-10-38;1-15-12-20(29-28-15)25-19-13-21(32-10-8-31(5)9-11-32)27-24(26-19)35-14-17-6-7-18(36-17)22(33)16(2)23(34)30(3)4;1-4-20(32)14-18-5-7-19(8-6-18)15-21-25-22(26-23-13-17(2)28-29-23)16-24(27-21)31-11-9-30(3)10-12-31;1-15-12-19(29-28-15)25-18-13-20(31-9-7-30(2)8-10-31)27-22(26-18)33-11-5-3-4-6-16(32)17-14-24-21(23)34-17;1-4-20-23-7-9-30(20)8-5-6-14-32-22-25-18(24-19-15-17(2)27-28-19)16-21(26-22)31-12-10-29(3)11-13-31/h1,5-6,11-13,19H,7-10,14H2,2-3H3,(H2,32,33,34,35,36);6-7,12-13,22,33H,2,8-11,14H2,1,3-5H3,(H2,25,26,27,28,29);4-8,13,16H,1,9-12,14-15H2,2-3H3,(H2,25,26,27,28,29);12-14H,4,6-11H2,1-2H3,(H2,25,26,27,28,29);4,7,9,15-16H,1,8,10-14H2,2-3H3,(H2,24,25,26,27,28)
• InChIKey: MFWJQVYNNQPFJI-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 542.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 45
• Rotatable Bonds: 41
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2417.73
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine?

The IUPAC name of 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine (CID 159555005) is 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine?

The canonical SMILES for 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine is C#CC(Oc1c(F)c(F)cc(F)c1F)c1ccc(COc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C=C(C(=O)N(C)C)C(O)c1ccc(COc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C=CC(=O)Cc1ccc(Cc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.C=Cc1nccn1CC#CCOc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OCC#CCCC(=O)c3cnc(F)s3)n2)n[nH]1.

What is the InChIKey of 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine?

The InChIKey is MFWJQVYNNQPFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N7O3.C24H32N8O4.C24H29N7O.C22H25FN8O2S.C22H27N9O/c1-4-19(41-26-24(30)17(28)12-18(29)25(26)31)20-6-5-16(40-20)14-39-27-33-21(32-22-11-15(2)35-36-22)13-23(34-27)38-9-7-37(3)8-10-38;1-15-12-20(29-28-15)25-19-13-21(32-10-8-31(5)9-11-32)27-24(26-19)35-14-17-6-7-18(36-17)22(33)16(2)23(34)30(3)4;1-4-20(32)14-18-5-7-19(8-6-18)15-21-25-22(26-23-13-17(2)28-29-23)16-24(27-21)31-11-9-30(3)10-12-31;1-15-12-19(29-28-15)25-18-13-20(31-9-7-30(2)8-10-31)27-22(26-18)33-11-5-3-4-6-16(32)17-14-24-21(23)34-17;1-4-20-23-7-9-30(20)8-5-6-14-32-22-25-18(24-19-15-17(2)27-28-19)16-21(26-22)31-12-10-29(3)11-13-31/h1,5-6,11-13,19H,7-10,14H2,2-3H3,(H2,32,33,34,35,36);6-7,12-13,22,33H,2,8-11,14H2,1,3-5H3,(H2,25,26,27,28,29);4-8,13,16H,1,9-12,14-15H2,2-3H3,(H2,25,26,27,28,29);12-14H,4,6-11H2,1-2H3,(H2,25,26,27,28,29);4,7,9,15-16H,1,8,10-14H2,2-3H3,(H2,24,25,26,27,28).

What are the key properties of 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine?

2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine has a molecular weight of 2417.73 g/mol, XLogP of 13.80, 41 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine is sourced from PubChem (CID 159555005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).