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

C32H38N8O4S — CID 58441373

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

N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-4-oxohept-5-enamide (PubChem CID 58441373) has the molecular formula C32H38N8O4S and a molecular weight of 630.78 g/mol. Its IUPAC name is N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-4-oxohept-5-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-4-oxohept-5-enamide
• PubChem CID: 58441373
• Molecular Formula: C32H38N8O4S
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.27
• IUPAC Name: N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-4-oxohept-5-enamide
• SMILES: CC(C)=CC(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C32H38N8O4S/c1-21(2)16-22(41)6-7-28(42)33-19-29(43)39-10-8-38(9-11-39)20-23-17-27-30(45-23)32(40-12-14-44-15-13-40)36-31(35-27)24-4-3-5-26-25(24)18-34-37-26/h3-5,16-18H,6-15,19-20H2,1-2H3,(H,33,42)(H,34,37)
• InChIKey: NTYPMDQLKBAMCO-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 136.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-4-oxohept-5-enamide (CID 58441373) is N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-4-oxohept-5-enamide.

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

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

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

The InChIKey is NTYPMDQLKBAMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O4S/c1-21(2)16-22(41)6-7-28(42)33-19-29(43)39-10-8-38(9-11-39)20-23-17-27-30(45-23)32(40-12-14-44-15-13-40)36-31(35-27)24-4-3-5-26-25(24)18-34-37-26/h3-5,16-18H,6-15,19-20H2,1-2H3,(H,33,42)(H,34,37).

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

N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-4-oxohept-5-enamide has a molecular weight of 630.78 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-4-oxohept-5-enamide is sourced from PubChem (CID 58441373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).