7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione

C35H34F3N7O3S — CID 67054560

About 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione

7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione (PubChem CID 67054560) has the molecular formula C35H34F3N7O3S and a molecular weight of 689.76 g/mol. Its IUPAC name is 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione.

Molecular Properties

• Compound Name: 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione
• PubChem CID: 67054560
• Molecular Formula: C35H34F3N7O3S
• Molecular Weight: 689.76 g/mol
• Exact Mass: 689.24
• IUPAC Name: 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione
• SMILES: O=C(C=C(c1ccccc1)C(F)(F)F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C35H34F3N7O3S/c36-35(37,38)28(23-5-2-1-3-6-23)19-24(46)9-10-31(47)44-13-11-43(12-14-44)22-25-20-30-32(49-25)34(45-15-17-48-18-16-45)41-33(40-30)26-7-4-8-29-27(26)21-39-42-29/h1-8,19-21H,9-18,22H2,(H,39,42)
• InChIKey: JVVPEZHYZSHFID-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.76
LogP ≤ 5	5.71
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 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?

The IUPAC name of 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione (CID 67054560) is 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione.

What is the SMILES notation for 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?

The canonical SMILES for 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione is O=C(C=C(c1ccccc1)C(F)(F)F)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?

The InChIKey is JVVPEZHYZSHFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O3S/c36-35(37,38)28(23-5-2-1-3-6-23)19-24(46)9-10-31(47)44-13-11-43(12-14-44)22-25-20-30-32(49-25)34(45-15-17-48-18-16-45)41-33(40-30)26-7-4-8-29-27(26)21-39-42-29/h1-8,19-21H,9-18,22H2,(H,39,42).

What are the key properties of 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione?

7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione has a molecular weight of 689.76 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,7-trifluoro-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhept-5-ene-1,4-dione is sourced from PubChem (CID 67054560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).