(E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide

C33H40N8O4S — CID 58441367

About (E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide

(E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide (PubChem CID 58441367) has the molecular formula C33H40N8O4S and a molecular weight of 644.80 g/mol. Its IUPAC name is (E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide
• PubChem CID: 58441367
• Molecular Formula: C33H40N8O4S
• Molecular Weight: 644.80 g/mol
• Exact Mass: 644.29
• IUPAC Name: (E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide
• SMILES: C/C=C/C(=O)CCC(=O)NCCCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C33H40N8O4S/c1-2-5-23(42)9-10-29(43)34-11-4-8-30(44)40-14-12-39(13-15-40)22-24-20-28-31(46-24)33(41-16-18-45-19-17-41)37-32(36-28)25-6-3-7-27-26(25)21-35-38-27/h2-3,5-7,20-21H,4,8-19,22H2,1H3,(H,34,43)(H,35,38)/b5-2+
• InChIKey: YGMZXESSPUEXOX-GORDUTHDSA-N
• XLogP: 3.54
• TPSA: 136.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.80
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide?

The IUPAC name of (E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide (CID 58441367) is (E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide.

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

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

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

The InChIKey is YGMZXESSPUEXOX-GORDUTHDSA-N. The full InChI is InChI=1S/C33H40N8O4S/c1-2-5-23(42)9-10-29(43)34-11-4-8-30(44)40-14-12-39(13-15-40)22-24-20-28-31(46-24)33(41-16-18-45-19-17-41)37-32(36-28)25-6-3-7-27-26(25)21-35-38-27/h2-3,5-7,20-21H,4,8-19,22H2,1H3,(H,34,43)(H,35,38)/b5-2+.

What are the key properties of (E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide?

(E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide has a molecular weight of 644.80 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-4-oxobutyl]-4-oxohept-5-enamide is sourced from PubChem (CID 58441367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).