(E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione

C34H34FN7O3S — CID 58441624

About (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione

(E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione (PubChem CID 58441624) has the molecular formula C34H34FN7O3S and a molecular weight of 639.76 g/mol. Its IUPAC name is (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione
• PubChem CID: 58441624
• Molecular Formula: C34H34FN7O3S
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.24
• IUPAC Name: (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione
• SMILES: O=C(/C=C/c1ccccc1F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C34H34FN7O3S/c35-28-6-2-1-4-23(28)8-9-24(43)10-11-31(44)41-14-12-40(13-15-41)22-25-20-30-32(46-25)34(42-16-18-45-19-17-42)38-33(37-30)26-5-3-7-29-27(26)21-36-39-29/h1-9,20-21H,10-19,22H2,(H,36,39)/b9-8+
• InChIKey: RYJQXJXYVQRPBH-CMDGGOBGSA-N
• XLogP: 4.92
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione?

The IUPAC name of (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione (CID 58441624) is (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione.

What is the SMILES notation for (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione?

The canonical SMILES for (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione is O=C(/C=C/c1ccccc1F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione?

The InChIKey is RYJQXJXYVQRPBH-CMDGGOBGSA-N. The full InChI is InChI=1S/C34H34FN7O3S/c35-28-6-2-1-4-23(28)8-9-24(43)10-11-31(44)41-14-12-40(13-15-41)22-25-20-30-32(46-25)34(42-16-18-45-19-17-42)38-33(37-30)26-5-3-7-29-27(26)21-36-39-29/h1-9,20-21H,10-19,22H2,(H,36,39)/b9-8+.

What are the key properties of (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione?

(E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione has a molecular weight of 639.76 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-(2-fluorophenyl)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hex-5-ene-1,4-dione is sourced from PubChem (CID 58441624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).