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

C29H38N8O4S2 — CID 59474247

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

ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate (PubChem CID 59474247) has the molecular formula C29H38N8O4S2 and a molecular weight of 626.81 g/mol. Its IUPAC name is ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate
• PubChem CID: 59474247
• Molecular Formula: C29H38N8O4S2
• Molecular Weight: 626.81 g/mol
• Exact Mass: 626.25
• IUPAC Name: ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate
• SMILES: CCOC(=O)CCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1
• InChI: InChI=1S/C29H38N8O4S2/c1-3-41-26(38)8-5-9-34-10-14-36(15-11-34)29-27-25(31-28(32-29)22-6-4-7-24-23(22)19-30-33-24)18-21(42-27)20-35-12-16-37(17-13-35)43(2,39)40/h4,6-7,18-19H,3,5,8-17,20H2,1-2H3,(H,30,33)
• InChIKey: PCEAFNNWBMTDAH-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 127.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.81
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate (CID 59474247) is ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate.

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

The canonical SMILES for ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.

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

The InChIKey is PCEAFNNWBMTDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4S2/c1-3-41-26(38)8-5-9-34-10-14-36(15-11-34)29-27-25(31-28(32-29)22-6-4-7-24-23(22)19-30-33-24)18-21(42-27)20-35-12-16-37(17-13-35)43(2,39)40/h4,6-7,18-19H,3,5,8-17,20H2,1-2H3,(H,30,33).

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

ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate has a molecular weight of 626.81 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate is sourced from PubChem (CID 59474247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).