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;hydroxylamine;methanol

C30H45N9O6S2 — CID 91405771

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;hydroxylamine;methanol

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;hydroxylamine;methanol (PubChem CID 91405771) has the molecular formula C30H45N9O6S2 and a molecular weight of 691.88 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;hydroxylamine;methanol.

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;hydroxylamine;methanol
• PubChem CID: 91405771
• Molecular Formula: C30H45N9O6S2
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.29
• 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;hydroxylamine;methanol
• SMILES: CCOC(=O)CCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.CO.NO
• InChI: InChI=1S/C29H38N8O4S2.CH4O.H3NO/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;2*1-2/h4,6-7,18-19H,3,5,8-17,20H2,1-2H3,(H,30,33);2H,1H3;2H,1H2
• InChIKey: MPRJFVUUPCNMAG-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 194.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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;hydroxylamine;methanol?

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;hydroxylamine;methanol (CID 91405771) 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;hydroxylamine;methanol.

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;hydroxylamine;methanol?

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;hydroxylamine;methanol is CCOC(=O)CCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.CO.NO.

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;hydroxylamine;methanol?

The InChIKey is MPRJFVUUPCNMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4S2.CH4O.H3NO/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;2*1-2/h4,6-7,18-19H,3,5,8-17,20H2,1-2H3,(H,30,33);2H,1H3;2H,1H2.

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;hydroxylamine;methanol?

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;hydroxylamine;methanol has a molecular weight of 691.88 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 14 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;hydroxylamine;methanol is sourced from PubChem (CID 91405771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).