4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine

C₃₈H₄₁ClN₁₁S+ — CID 156898084

About 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine

4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine (PubChem CID 156898084) has the molecular formula C₃₈H₄₁ClN₁₁S+ and a molecular weight of 719.34 g/mol. Its IUPAC name is 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
• PubChem CID: 156898084
• Molecular Formula: C₃₈H₄₁ClN₁₁S+
• Molecular Weight: 719.34 g/mol
• Exact Mass: 718.30
• IUPAC Name: 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine
• SMILES: Cc1cc2c(N3CCN(Cc4[nH]c5ccccc5[n+]4-c4ncnc(N5CCN(Cc6[nH]c7ccc(Cl)cc7c6C)CC5)c4C)CC3)ncnc2s1
• InChI: InChI=1S/C38H40ClN11S/c1-24-18-29-37(42-23-43-38(29)51-24)49-16-12-47(13-17-49)21-34-45-31-6-4-5-7-33(31)50(34)36-26(3)35(40-22-41-36)48-14-10-46(11-15-48)20-32-25(2)28-19-27(39)8-9-30(28)44-32/h4-9,18-19,22-23,44H,10-17,20-21H2,1-3H3/p+1
• InChIKey: PAOLFQPFHRIWNA-UHFFFAOYSA-O
• XLogP: 5.94
• TPSA: 99.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.34
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?

The IUPAC name of 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine (CID 156898084) is 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine is Cc1cc2c(N3CCN(Cc4[nH]c5ccccc5[n+]4-c4ncnc(N5CCN(Cc6[nH]c7ccc(Cl)cc7c6C)CC5)c4C)CC3)ncnc2s1.

What is the InChIKey of 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?

The InChIKey is PAOLFQPFHRIWNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H40ClN11S/c1-24-18-29-37(42-23-43-38(29)51-24)49-16-12-47(13-17-49)21-34-45-31-6-4-5-7-33(31)50(34)36-26(3)35(40-22-41-36)48-14-10-46(11-15-48)20-32-25(2)28-19-27(39)8-9-30(28)44-32/h4-9,18-19,22-23,44H,10-17,20-21H2,1-3H3/p+1.

What are the key properties of 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine?

4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 719.34 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[6-[4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]-1H-benzimidazol-3-ium-2-yl]methyl]piperazin-1-yl]-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 156898084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156898084 — identifiers, structure, computed properties (public domain)

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