(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

C31H38N8O3S — CID 58441477

About (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)-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 (PubChem CID 58441477) has the molecular formula C31H38N8O3S and a molecular weight of 602.77 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 58441477
• Molecular Formula: C31H38N8O3S
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.28
• IUPAC Name: (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
• SMILES: CN(C)C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C31H38N8O3S/c1-36(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/h3-7,19-20H,8-18,21H2,1-2H3,(H,32,35)/b5-4+
• InChIKey: WQDOSYBZVKMXFZ-SNAWJCMRSA-N
• XLogP: 3.18
• TPSA: 110.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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 (CID 58441477) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C)C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of (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?

The InChIKey is WQDOSYBZVKMXFZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C31H38N8O3S/c1-36(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/h3-7,19-20H,8-18,21H2,1-2H3,(H,32,35)/b5-4+.

What are the key properties of (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)-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 has a molecular weight of 602.77 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 58441477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).