5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione

C94H112N22O9S3 — CID 158232680

About 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione

5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione (PubChem CID 158232680) has the molecular formula C94H112N22O9S3 and a molecular weight of 1790.28 g/mol. Its IUPAC name is 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione.

Molecular Properties

• Compound Name: 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione
• PubChem CID: 158232680
• Molecular Formula: C94H112N22O9S3
• Molecular Weight: 1790.28 g/mol
• Exact Mass: 1788.81
• IUPAC Name: 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione
• SMILES: CC(C)C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CN(C)C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.O=C(C=C1CCC1)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C32H39N7O3S.C31H38N8O3S.C31H35N7O3S/c1-22(2)5-3-6-23(40)9-10-29(41)38-13-11-37(12-14-38)21-24-19-28-30(43-24)32(39-15-17-42-18-16-39)35-31(34-28)25-7-4-8-27-26(25)20-33-36-27;1-36(2)10-4-5-22(40)8-9-28(41)38-13-11-37(12-14-38)21-23-19-27-29(43-23)31(39-15-17-42-18-16-39)34-30(33-27)24-6-3-7-26-25(24)20-32-35-26;39-22(17-21-3-1-4-21)7-8-28(40)37-11-9-36(10-12-37)20-23-18-27-29(42-23)31(38-13-15-41-16-14-38)34-30(33-27)24-5-2-6-26-25(24)19-32-35-26/h3-4,6-8,19-20,22H,5,9-18,21H2,1-2H3,(H,33,36);3-7,19-20H,8-18,21H2,1-2H3,(H,32,35);2,5-6,17-19H,1,3-4,7-16,20H2,(H,32,35)/b6-3+;5-4+
• InChIKey: GEOOAVYTVGAGGN-QGVSMARSSA-N
• XLogP: 12.02
• TPSA: 325.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.28
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione?

The IUPAC name of 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione (CID 158232680) is 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione.

What is the SMILES notation for 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione?

The canonical SMILES for 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione is CC(C)C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CN(C)C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.O=C(C=C1CCC1)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione?

The InChIKey is GEOOAVYTVGAGGN-QGVSMARSSA-N. The full InChI is InChI=1S/C32H39N7O3S.C31H38N8O3S.C31H35N7O3S/c1-22(2)5-3-6-23(40)9-10-29(41)38-13-11-37(12-14-38)21-24-19-28-30(43-24)32(39-15-17-42-18-16-39)35-31(34-28)25-7-4-8-27-26(25)20-33-36-27;1-36(2)10-4-5-22(40)8-9-28(41)38-13-11-37(12-14-38)21-23-19-27-29(43-23)31(39-15-17-42-18-16-39)34-30(33-27)24-6-3-7-26-25(24)20-32-35-26;39-22(17-21-3-1-4-21)7-8-28(40)37-11-9-36(10-12-37)20-23-18-27-29(42-23)31(38-13-15-41-16-14-38)34-30(33-27)24-5-2-6-26-25(24)19-32-35-26/h3-4,6-8,19-20,22H,5,9-18,21H2,1-2H3,(H,33,36);3-7,19-20H,8-18,21H2,1-2H3,(H,32,35);2,5-6,17-19H,1,3-4,7-16,20H2,(H,32,35)/b6-3+;5-4+;.

What are the key properties of 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione?

5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione has a molecular weight of 1790.28 g/mol, XLogP of 12.02, 28 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutylidene-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]pentane-1,4-dione;(E)-7-(dimethylamino)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione;(E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-8-methylnon-5-ene-1,4-dione is sourced from PubChem (CID 158232680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).