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

C34H35N7O3S — CID 58441438

About (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhex-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]-6-phenylhex-5-ene-1,4-dione (PubChem CID 58441438) has the molecular formula C34H35N7O3S and a molecular weight of 621.77 g/mol. Its IUPAC name is (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhex-5-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhex-5-ene-1,4-dione
• PubChem CID: 58441438
• Molecular Formula: C34H35N7O3S
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.25
• IUPAC Name: (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhex-5-ene-1,4-dione
• SMILES: O=C(/C=C/c1ccccc1)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C34H35N7O3S/c42-25(10-9-24-5-2-1-3-6-24)11-12-31(43)40-15-13-39(14-16-40)23-26-21-30-32(45-26)34(41-17-19-44-20-18-41)37-33(36-30)27-7-4-8-29-28(27)22-35-38-29/h1-10,21-22H,11-20,23H2,(H,35,38)/b10-9+
• InChIKey: OYLQTSDNTLSSHZ-MDZDMXLPSA-N
• XLogP: 4.78
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	4.78
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)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhex-5-ene-1,4-dione?

The IUPAC name of (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhex-5-ene-1,4-dione (CID 58441438) is (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhex-5-ene-1,4-dione.

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

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

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

The InChIKey is OYLQTSDNTLSSHZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C34H35N7O3S/c42-25(10-9-24-5-2-1-3-6-24)11-12-31(43)40-15-13-39(14-16-40)23-26-21-30-32(45-26)34(41-17-19-44-20-18-41)37-33(36-30)27-7-4-8-29-28(27)22-35-38-29/h1-10,21-22H,11-20,23H2,(H,35,38)/b10-9+.

What are the key properties of (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhex-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]-6-phenylhex-5-ene-1,4-dione has a molecular weight of 621.77 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-phenylhex-5-ene-1,4-dione is sourced from PubChem (CID 58441438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).