(E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one

C119H165N43O10 — CID 158122555

About (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one

(E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one (PubChem CID 158122555) has the molecular formula C119H165N43O10 and a molecular weight of 2357.92 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one
• PubChem CID: 158122555
• Molecular Formula: C119H165N43O10
• Molecular Weight: 2357.92 g/mol
• Exact Mass: 2356.37
• IUPAC Name: (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one
• SMILES: C=C(Cn1cccn1)C(=O)N1CCC(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1.C=CC(=O)CC1CCC(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1.C=CC(=O)Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(C)n(C(=O)N2CCC(Oc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)/C=C/CN(C)C)CC3)n2)n[nH]1
• InChI: InChI=1S/C25H34N10O2.C24H34N10O2.C24H37N9O2.C23H33N7O2.C23H27N7O2/c1-18(17-35-8-4-7-26-35)24(36)34-9-5-20(6-10-34)37-25-28-21(27-22-15-19(2)30-31-22)16-23(29-25)33-13-11-32(3)12-14-33;1-16-14-21(29-28-16)25-20-15-22(32-11-9-31(4)10-12-32)27-23(26-20)36-19-5-7-33(8-6-19)24(35)34-18(3)13-17(2)30-34;1-18-16-21(29-28-18)25-20-17-22(32-14-12-31(4)13-15-32)27-24(26-20)35-19-7-10-33(11-8-19)23(34)6-5-9-30(2)3;2*1-4-18(31)14-17-5-7-19(8-6-17)32-23-25-20(24-21-13-16(2)27-28-21)15-22(26-23)30-11-9-29(3)10-12-30/h4,7-8,15-16,20H,1,5-6,9-14,17H2,2-3H3,(H2,27,28,29,30,31);13-15,19H,5-12H2,1-4H3,(H2,25,26,27,28,29);5-6,16-17,19H,7-15H2,1-4H3,(H2,25,26,27,28,29);4,13,15,17,19H,1,5-12,14H2,2-3H3,(H2,24,25,26,27,28);4-8,13,15H,1,9-12,14H2,2-3H3,(H2,24,25,26,27,28)/b;;6-5+
• InChIKey: FRTVPRDAZUQGLU-QZMYATHESA-N
• XLogP: 11.83
• TPSA: 544.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 45
• Rotatable Bonds: 37
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2357.92
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	10
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 (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one (CID 158122555) is (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one is C=C(Cn1cccn1)C(=O)N1CCC(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1.C=CC(=O)CC1CCC(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1.C=CC(=O)Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(C)n(C(=O)N2CCC(Oc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)/C=C/CN(C)C)CC3)n2)n[nH]1.

What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one?

The InChIKey is FRTVPRDAZUQGLU-QZMYATHESA-N. The full InChI is InChI=1S/C25H34N10O2.C24H34N10O2.C24H37N9O2.C23H33N7O2.C23H27N7O2/c1-18(17-35-8-4-7-26-35)24(36)34-9-5-20(6-10-34)37-25-28-21(27-22-15-19(2)30-31-22)16-23(29-25)33-13-11-32(3)12-14-33;1-16-14-21(29-28-16)25-20-15-22(32-11-9-31(4)10-12-32)27-23(26-20)36-19-5-7-33(8-6-19)24(35)34-18(3)13-17(2)30-34;1-18-16-21(29-28-18)25-20-17-22(32-14-12-31(4)13-15-32)27-24(26-20)35-19-7-10-33(11-8-19)23(34)6-5-9-30(2)3;2*1-4-18(31)14-17-5-7-19(8-6-17)32-23-25-20(24-21-13-16(2)27-28-21)15-22(26-23)30-11-9-29(3)10-12-30/h4,7-8,15-16,20H,1,5-6,9-14,17H2,2-3H3,(H2,27,28,29,30,31);13-15,19H,5-12H2,1-4H3,(H2,25,26,27,28,29);5-6,16-17,19H,7-15H2,1-4H3,(H2,25,26,27,28,29);4,13,15,17,19H,1,5-12,14H2,2-3H3,(H2,24,25,26,27,28);4-8,13,15H,1,9-12,14H2,2-3H3,(H2,24,25,26,27,28)/b;;6-5+;;.

What are the key properties of (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one?

(E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one has a molecular weight of 2357.92 g/mol, XLogP of 11.83, 37 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one is sourced from PubChem (CID 158122555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).