4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride

C20H26BrCl4N5S — CID 68902280

About 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride

4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride (PubChem CID 68902280) has the molecular formula C20H26BrCl4N5S and a molecular weight of 590.25 g/mol. Its IUPAC name is 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride.

Molecular Properties

• Compound Name: 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride
• PubChem CID: 68902280
• Molecular Formula: C20H26BrCl4N5S
• Molecular Weight: 590.25 g/mol
• Exact Mass: 586.98
• IUPAC Name: 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride
• SMILES: CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(Br)cc4s3)n2)CC1.Cl.Cl.Cl
• InChI: InChI=1S/C20H23BrClN5S.3ClH/c1-26-7-9-27(10-8-26)6-2-5-23-20-24-13-16(22)19(25-20)18-11-14-3-4-15(21)12-17(14)28-18;;;/h3-4,11-13H,2,5-10H2,1H3,(H,23,24,25);3*1H
• InChIKey: UVPIEVLXDUYOGV-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.25
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride?

The IUPAC name of 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride (CID 68902280) is 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride.

What is the SMILES notation for 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride?

The canonical SMILES for 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(Br)cc4s3)n2)CC1.Cl.Cl.Cl.

What is the InChIKey of 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride?

The InChIKey is UVPIEVLXDUYOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClN5S.3ClH/c1-26-7-9-27(10-8-26)6-2-5-23-20-24-13-16(22)19(25-20)18-11-14-3-4-15(21)12-17(14)28-18;;;/h3-4,11-13H,2,5-10H2,1H3,(H,23,24,25);3*1H.

What are the key properties of 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride?

4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride has a molecular weight of 590.25 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-1-benzothiophen-2-yl)-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine;trihydrochloride is sourced from PubChem (CID 68902280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).