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

C62H74N16O8S2 — CID 158685621

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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide (PubChem CID 158685621) has the molecular formula C62H74N16O8S2 and a molecular weight of 1235.51 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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide
• PubChem CID: 158685621
• Molecular Formula: C62H74N16O8S2
• Molecular Weight: 1235.51 g/mol
• Exact Mass: 1234.53
• 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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide
• SMILES: C/C=C/C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CCCC(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C31H38N8O4S.C31H36N8O4S/c2*1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25/h3,5-6,17-18H,2,4,7-16,19-20H2,1H3,(H,32,41)(H,33,36);2-6,17-18H,7-16,19-20H2,1H3,(H,32,41)(H,33,36)/b;4-2+
• InChIKey: IFRSAYVYXIWTIZ-QGLCECKVSA-N
• XLogP: 5.74
• TPSA: 273.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.51
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide (CID 158685621) 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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide is C/C=C/C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CCCC(=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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?

The InChIKey is IFRSAYVYXIWTIZ-QGLCECKVSA-N. The full InChI is InChI=1S/C31H38N8O4S.C31H36N8O4S/c2*1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25/h3,5-6,17-18H,2,4,7-16,19-20H2,1H3,(H,32,41)(H,33,36);2-6,17-18H,7-16,19-20H2,1H3,(H,32,41)(H,33,36)/b;4-2+.

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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide has a molecular weight of 1235.51 g/mol, XLogP of 5.74, 21 rotatable bonds, 4 hydrogen bond donors, and 20 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]-4-oxoheptanamide;(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide is sourced from PubChem (CID 158685621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).