8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione

C30H32F3N7O3S — CID 77433457

About 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione

8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione (PubChem CID 77433457) has the molecular formula C30H32F3N7O3S and a molecular weight of 627.69 g/mol. Its IUPAC name is 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione.

Molecular Properties

• Compound Name: 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione
• PubChem CID: 77433457
• Molecular Formula: C30H32F3N7O3S
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.22
• IUPAC Name: 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione
• SMILES: O=C(C=CCC(F)(F)F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C30H32F3N7O3S/c31-30(32,33)8-2-3-20(41)6-7-26(42)39-11-9-38(10-12-39)19-21-17-25-27(44-21)29(40-13-15-43-16-14-40)36-28(35-25)22-4-1-5-24-23(22)18-34-37-24/h1-5,17-18H,6-16,19H2,(H,34,37)
• InChIKey: KIYFNSRGNUDHQV-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	4.57
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 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione?

The IUPAC name of 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione (CID 77433457) is 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione.

What is the SMILES notation for 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione?

The canonical SMILES for 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione is O=C(C=CCC(F)(F)F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione?

The InChIKey is KIYFNSRGNUDHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3S/c31-30(32,33)8-2-3-20(41)6-7-26(42)39-11-9-38(10-12-39)19-21-17-25-27(44-21)29(40-13-15-43-16-14-40)36-28(35-25)22-4-1-5-24-23(22)18-34-37-24/h1-5,17-18H,6-16,19H2,(H,34,37).

What are the key properties of 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione?

8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione has a molecular weight of 627.69 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,8-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]oct-5-ene-1,4-dione is sourced from PubChem (CID 77433457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).