ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate

C27H34N6O3S — CID 66977493

About ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate

ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate (PubChem CID 66977493) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate
• PubChem CID: 66977493
• Molecular Formula: C27H34N6O3S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.24
• IUPAC Name: ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate
• SMILES: CCOC(=O)CCCCCCNCc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1
• InChI: InChI=1S/C27H34N6O3S/c1-2-36-24(34)10-5-3-4-6-11-28-17-19-16-23-25(37-19)27(33-12-14-35-15-13-33)31-26(30-23)20-8-7-9-22-21(20)18-29-32-22/h7-9,16,18,28H,2-6,10-15,17H2,1H3,(H,29,32)
• InChIKey: CXJDJFMMCPSTFU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate?

The IUPAC name of ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate (CID 66977493) is ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate.

What is the SMILES notation for ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate?

The canonical SMILES for ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate is CCOC(=O)CCCCCCNCc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1.

What is the InChIKey of ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate?

The InChIKey is CXJDJFMMCPSTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-2-36-24(34)10-5-3-4-6-11-28-17-19-16-23-25(37-19)27(33-12-14-35-15-13-33)31-26(30-23)20-8-7-9-22-21(20)18-29-32-22/h7-9,16,18,28H,2-6,10-15,17H2,1H3,(H,29,32).

What are the key properties of ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate?

ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate has a molecular weight of 522.68 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]heptanoate is sourced from PubChem (CID 66977493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).