1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide

C92H107N23O11S3 — CID 159507679

About 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide (PubChem CID 159507679) has the molecular formula C92H107N23O11S3 and a molecular weight of 1807.22 g/mol. Its IUPAC name is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide.

Molecular Properties

• Compound Name: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide
• PubChem CID: 159507679
• Molecular Formula: C92H107N23O11S3
• Molecular Weight: 1807.22 g/mol
• Exact Mass: 1805.77
• IUPAC Name: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide
• SMILES: C/C=C/C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C=C(C)C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/2C31H36N8O4S.C30H35N7O3S/c1-20(2)26(40)6-7-27(41)32-18-28(42)38-10-8-37(9-11-38)19-21-16-25-29(44-21)31(39-12-14-43-15-13-39)35-30(34-25)22-4-3-5-24-23(22)17-33-36-24;1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25;1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-17H,1,6-15,18-19H2,2H3,(H,32,41)(H,33,36);2-6,17-18H,7-16,19-20H2,1H3,(H,32,41)(H,33,36);3-5,16-18H,6-15,19H2,1-2H3,(H,31,34)/b;4-2+
• InChIKey: MAEWRLXMNZSSSF-ADXGFCJISA-N
• XLogP: 9.54
• TPSA: 380.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.22
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?

The IUPAC name of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide (CID 159507679) is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide.

What is the SMILES notation for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?

The canonical SMILES for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide is C/C=C/C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.C=C(C)C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?

The InChIKey is MAEWRLXMNZSSSF-ADXGFCJISA-N. The full InChI is InChI=1S/2C31H36N8O4S.C30H35N7O3S/c1-20(2)26(40)6-7-27(41)32-18-28(42)38-10-8-37(9-11-38)19-21-16-25-29(44-21)31(39-12-14-43-15-13-39)35-30(34-25)22-4-3-5-24-23(22)17-33-36-24;1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25;1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-17H,1,6-15,18-19H2,2H3,(H,32,41)(H,33,36);2-6,17-18H,7-16,19-20H2,1H3,(H,32,41)(H,33,36);3-5,16-18H,6-15,19H2,1-2H3,(H,31,34)/b;4-2+;.

What are the key properties of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide has a molecular weight of 1807.22 g/mol, XLogP of 9.54, 28 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-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]-5-methyl-4-oxohex-5-enamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide is sourced from PubChem (CID 159507679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).