(E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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

C121H147FN42O9 — CID 158176326

About (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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 158176326) has the molecular formula C121H147FN42O9 and a molecular weight of 2352.79 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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: 158176326
• Molecular Formula: C121H147FN42O9
• Molecular Weight: 2352.79 g/mol
• Exact Mass: 2351.23
• IUPAC Name: (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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=C/C(=O)c1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.C=C(Cn1cccn1)C(=O)N1CCC(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1.C=Cc1nccn1Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(-c4cc(F)no4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(CC(=O)/C=C/CN(C)C)cc3)n2)n[nH]1
• InChI: InChI=1S/C26H34N8O2.C25H34N10O2.C25H29N9O.C23H27N7O2.C22H23FN8O2/c1-19-16-24(31-30-19)27-23-18-25(34-14-12-33(4)13-15-34)29-26(28-23)36-22-9-7-20(8-10-22)17-21(35)6-5-11-32(2)3;1-18(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;1-4-23-26-9-10-34(23)17-19-5-7-20(8-6-19)35-25-28-21(27-22-15-18(2)30-31-22)16-24(29-25)33-13-11-32(3)12-14-33;1-4-5-19(31)17-6-8-18(9-7-17)32-23-25-20(24-21-14-16(2)27-28-21)15-22(26-23)30-12-10-29(3)11-13-30;1-14-11-20(28-27-14)24-19-13-21(31-9-7-30(2)8-10-31)26-22(25-19)32-16-5-3-15(4-6-16)17-12-18(23)29-33-17/h5-10,16,18H,11-15,17H2,1-4H3,(H2,27,28,29,30,31);4,7-8,15-16,20H,1,5-6,9-14,17H2,2-3H3,(H2,27,28,29,30,31);4-10,15-16H,1,11-14,17H2,2-3H3,(H2,27,28,29,30,31);4-9,14-15H,10-13H2,1-3H3,(H2,24,25,26,27,28);3-6,11-13H,7-10H2,1-2H3,(H2,24,25,26,27,28)/b6-5+;;;5-4+
• InChIKey: FYARWASRMGTTJL-ISZRGPFOSA-N
• XLogP: 15.68
• TPSA: 530.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 45
• Rotatable Bonds: 39
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2352.79
LogP ≤ 5	15.68
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)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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 158176326) is (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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=C/C(=O)c1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.C=C(Cn1cccn1)C(=O)N1CCC(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1.C=Cc1nccn1Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(-c4cc(F)no4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(CC(=O)/C=C/CN(C)C)cc3)n2)n[nH]1.

What is the InChIKey of (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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 FYARWASRMGTTJL-ISZRGPFOSA-N. The full InChI is InChI=1S/C26H34N8O2.C25H34N10O2.C25H29N9O.C23H27N7O2.C22H23FN8O2/c1-19-16-24(31-30-19)27-23-18-25(34-14-12-33(4)13-15-34)29-26(28-23)36-22-9-7-20(8-10-22)17-21(35)6-5-11-32(2)3;1-18(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;1-4-23-26-9-10-34(23)17-19-5-7-20(8-6-19)35-25-28-21(27-22-15-18(2)30-31-22)16-24(29-25)33-13-11-32(3)12-14-33;1-4-5-19(31)17-6-8-18(9-7-17)32-23-25-20(24-21-14-16(2)27-28-21)15-22(26-23)30-12-10-29(3)11-13-30;1-14-11-20(28-27-14)24-19-13-21(31-9-7-30(2)8-10-31)26-22(25-19)32-16-5-3-15(4-6-16)17-12-18(23)29-33-17/h5-10,16,18H,11-15,17H2,1-4H3,(H2,27,28,29,30,31);4,7-8,15-16,20H,1,5-6,9-14,17H2,2-3H3,(H2,27,28,29,30,31);4-10,15-16H,1,11-14,17H2,2-3H3,(H2,27,28,29,30,31);4-9,14-15H,10-13H2,1-3H3,(H2,24,25,26,27,28);3-6,11-13H,7-10H2,1-2H3,(H2,24,25,26,27,28)/b6-5+;;;5-4+;.

What are the key properties of (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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 2352.79 g/mol, XLogP of 15.68, 39 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-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 158176326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).