(E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide

C₁₁₅H₁₂₆F₃N₂₃O₁₆S₄ — CID 158218808

About (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide

(E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 158218808) has the molecular formula C₁₁₅H₁₂₆F₃N₂₃O₁₆S₄ and a molecular weight of 2271.68 g/mol. Its IUPAC name is (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
• PubChem CID: 158218808
• Molecular Formula: C₁₁₅H₁₂₆F₃N₂₃O₁₆S₄
• Molecular Weight: 2271.68 g/mol
• Exact Mass: 2269.86
• IUPAC Name: (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
• SMILES: C/C=C/C(=O)CCC(=O)N1CC=C(c2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.C/C=C/C(=O)CCC(=O)N1CCC(c2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)C(OC(=O)C(F)(F)F)C1.C=C(C)C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C=CC(=O)N(C)CC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C30H31F3N4O6S.C29H33N7O3S.C28H32N8O3S.C28H30N4O4S/c1-2-4-19(38)7-8-25(40)37-10-9-21(23(17-37)43-29(41)30(31,32)33)24-16-22-26(44-24)28(36-11-13-42-14-12-36)35-27(34-22)18-5-3-6-20(39)15-18;1-19(2)25(37)6-7-26(38)35-10-8-34(9-11-35)18-20-16-24-27(40-20)29(36-12-14-39-15-13-36)32-28(31-24)21-4-3-5-23-22(21)17-30-33-23;1-3-24(37)33(2)18-25(38)35-9-7-34(8-10-35)17-19-15-23-26(40-19)28(36-11-13-39-14-12-36)31-27(30-23)20-5-4-6-22-21(20)16-29-32-22;1-2-4-21(33)7-8-25(35)31-11-9-19(10-12-31)24-18-23-26(37-24)28(32-13-15-36-16-14-32)30-27(29-23)20-5-3-6-22(34)17-20/h2-6,15-16,21,23,39H,7-14,17H2,1H3;3-5,16-17H,1,6-15,18H2,2H3,(H,30,33);3-6,15-16H,1,7-14,17-18H2,2H3,(H,29,32);2-6,9,17-18,34H,7-8,10-16H2,1H3/b4-2+;;;4-2+
• InChIKey: GCZLSHVELBGYSZ-ORMCHJRKSA-N
• XLogP: 15.06
• TPSA: 436.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.68
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide?

The IUPAC name of (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide (CID 158218808) is (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide.

What is the SMILES notation for (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide?

The canonical SMILES for (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide is C/C=C/C(=O)CCC(=O)N1CC=C(c2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.C/C=C/C(=O)CCC(=O)N1CCC(c2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)C(OC(=O)C(F)(F)F)C1.C=C(C)C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C=CC(=O)N(C)CC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide?

The InChIKey is GCZLSHVELBGYSZ-ORMCHJRKSA-N. The full InChI is InChI=1S/C30H31F3N4O6S.C29H33N7O3S.C28H32N8O3S.C28H30N4O4S/c1-2-4-19(38)7-8-25(40)37-10-9-21(23(17-37)43-29(41)30(31,32)33)24-16-22-26(44-24)28(36-11-13-42-14-12-36)35-27(34-22)18-5-3-6-20(39)15-18;1-19(2)25(37)6-7-26(38)35-10-8-34(9-11-35)18-20-16-24-27(40-20)29(36-12-14-39-15-13-36)32-28(31-24)21-4-3-5-23-22(21)17-30-33-23;1-3-24(37)33(2)18-25(38)35-9-7-34(8-10-35)17-19-15-23-26(40-19)28(36-11-13-39-14-12-36)31-27(30-23)20-5-4-6-22-21(20)16-29-32-22;1-2-4-21(33)7-8-25(35)31-11-9-19(10-12-31)24-18-23-26(37-24)28(32-13-15-36-16-14-32)30-27(29-23)20-5-3-6-22(34)17-20/h2-6,15-16,21,23,39H,7-14,17H2,1H3;3-5,16-17H,1,6-15,18H2,2H3,(H,30,33);3-6,15-16H,1,7-14,17-18H2,2H3,(H,29,32);2-6,9,17-18,34H,7-8,10-16H2,1H3/b4-2+;;;4-2+.

What are the key properties of (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide?

(E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 2271.68 g/mol, XLogP of 15.06, 30 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]hept-5-ene-1,4-dione;[4-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-[(E)-4-oxohept-5-enoyl]piperidin-3-yl] 2,2,2-trifluoroacetate;1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-5-methylhex-5-ene-1,4-dione;N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 158218808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158218808 — identifiers, structure, computed properties (public domain)

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