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

C34H34N6O4S — CID 58441456

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

(E)-1-[4-hydroxy-4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]piperidin-1-yl]-6-phenylhex-5-ene-1,4-dione (PubChem CID 58441456) has the molecular formula C34H34N6O4S and a molecular weight of 622.75 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]piperidin-1-yl]-6-phenylhex-5-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-1-[4-hydroxy-4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]piperidin-1-yl]-6-phenylhex-5-ene-1,4-dione
• PubChem CID: 58441456
• Molecular Formula: C34H34N6O4S
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.24
• IUPAC Name: (E)-1-[4-hydroxy-4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]piperidin-1-yl]-6-phenylhex-5-ene-1,4-dione
• SMILES: O=C(/C=C/c1ccccc1)CCC(=O)N1CCC(O)(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C34H34N6O4S/c41-24(10-9-23-5-2-1-3-6-23)11-12-30(42)39-15-13-34(43,14-16-39)29-21-28-31(45-29)33(40-17-19-44-20-18-40)37-32(36-28)25-7-4-8-27-26(25)22-35-38-27/h1-10,21-22,43H,11-20H2,(H,35,38)/b10-9+
• InChIKey: CKTJTTODFHLYFN-MDZDMXLPSA-N
• XLogP: 4.94
• TPSA: 124.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
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-hydroxy-4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]piperidin-1-yl]-6-phenylhex-5-ene-1,4-dione?

The IUPAC name of (E)-1-[4-hydroxy-4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]piperidin-1-yl]-6-phenylhex-5-ene-1,4-dione (CID 58441456) is (E)-1-[4-hydroxy-4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]piperidin-1-yl]-6-phenylhex-5-ene-1,4-dione.

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

The canonical SMILES for (E)-1-[4-hydroxy-4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]piperidin-1-yl]-6-phenylhex-5-ene-1,4-dione is O=C(/C=C/c1ccccc1)CCC(=O)N1CCC(O)(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

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

The InChIKey is CKTJTTODFHLYFN-MDZDMXLPSA-N. The full InChI is InChI=1S/C34H34N6O4S/c41-24(10-9-23-5-2-1-3-6-23)11-12-30(42)39-15-13-34(43,14-16-39)29-21-28-31(45-29)33(40-17-19-44-20-18-40)37-32(36-28)25-7-4-8-27-26(25)22-35-38-27/h1-10,21-22,43H,11-20H2,(H,35,38)/b10-9+.

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

(E)-1-[4-hydroxy-4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]piperidin-1-yl]-6-phenylhex-5-ene-1,4-dione has a molecular weight of 622.75 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-hydroxy-4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]piperidin-1-yl]-6-phenylhex-5-ene-1,4-dione is sourced from PubChem (CID 58441456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).