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

C29H39N9O4S2 — CID 90194837

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

N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide (PubChem CID 90194837) has the molecular formula C29H39N9O4S2 and a molecular weight of 641.82 g/mol. Its IUPAC name is N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide
• PubChem CID: 90194837
• Molecular Formula: C29H39N9O4S2
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.26
• IUPAC Name: N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide
• SMILES: CCONC(=O)CCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1
• InChI: InChI=1S/C29H39N9O4S2/c1-3-42-34-26(39)8-5-9-35-10-14-37(15-11-35)29-27-25(31-28(32-29)22-6-4-7-24-23(22)19-30-33-24)18-21(43-27)20-36-12-16-38(17-13-36)44(2,40)41/h4,6-7,18-19H,3,5,8-17,20H2,1-2H3,(H,30,33)(H,34,39)
• InChIKey: SQTSCDHGRKMLQY-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 139.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide (CID 90194837) is N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide.

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

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

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

The InChIKey is SQTSCDHGRKMLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O4S2/c1-3-42-34-26(39)8-5-9-35-10-14-37(15-11-35)29-27-25(31-28(32-29)22-6-4-7-24-23(22)19-30-33-24)18-21(43-27)20-36-12-16-38(17-13-36)44(2,40)41/h4,6-7,18-19H,3,5,8-17,20H2,1-2H3,(H,30,33)(H,34,39).

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

N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide has a molecular weight of 641.82 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide is sourced from PubChem (CID 90194837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).