ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate

C30H40N8O4S2 — CID 66977575

About ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate

ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate (PubChem CID 66977575) has the molecular formula C30H40N8O4S2 and a molecular weight of 640.84 g/mol. Its IUPAC name is ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate
• PubChem CID: 66977575
• Molecular Formula: C30H40N8O4S2
• Molecular Weight: 640.84 g/mol
• Exact Mass: 640.26
• IUPAC Name: ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate
• SMILES: CCOC(=O)CCCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1
• InChI: InChI=1S/C30H40N8O4S2/c1-3-42-27(39)9-4-5-10-35-11-15-37(16-12-35)30-28-26(32-29(33-30)23-7-6-8-25-24(23)20-31-34-25)19-22(43-28)21-36-13-17-38(18-14-36)44(2,40)41/h6-8,19-20H,3-5,9-18,21H2,1-2H3,(H,31,34)
• InChIKey: YYHGNTWWGDATOH-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 127.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.84
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate?

The IUPAC name of ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate (CID 66977575) is ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate.

What is the SMILES notation for ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate?

The canonical SMILES for ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate is CCOC(=O)CCCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.

What is the InChIKey of ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate?

The InChIKey is YYHGNTWWGDATOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O4S2/c1-3-42-27(39)9-4-5-10-35-11-15-37(16-12-35)30-28-26(32-29(33-30)23-7-6-8-25-24(23)20-31-34-25)19-22(43-28)21-36-13-17-38(18-14-36)44(2,40)41/h6-8,19-20H,3-5,9-18,21H2,1-2H3,(H,31,34).

What are the key properties of ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate?

ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate has a molecular weight of 640.84 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate is sourced from PubChem (CID 66977575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).