2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride

C21H28Cl4N6OS — CID 68856069

About 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride

2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride (PubChem CID 68856069) has the molecular formula C21H28Cl4N6OS and a molecular weight of 554.38 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride
• PubChem CID: 68856069
• Molecular Formula: C21H28Cl4N6OS
• Molecular Weight: 554.38 g/mol
• Exact Mass: 552.08
• IUPAC Name: 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride
• SMILES: CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(C(N)=O)cc4s3)n2)CC1.Cl.Cl.Cl
• InChI: InChI=1S/C21H25ClN6OS.3ClH/c1-27-7-9-28(10-8-27)6-2-5-24-21-25-13-16(22)19(26-21)18-11-14-3-4-15(20(23)29)12-17(14)30-18;;;/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,25,26);3*1H
• InChIKey: USZJFOSAOBIAPV-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.38
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride?

The IUPAC name of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride (CID 68856069) is 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride.

What is the SMILES notation for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride?

The canonical SMILES for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(C(N)=O)cc4s3)n2)CC1.Cl.Cl.Cl.

What is the InChIKey of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride?

The InChIKey is USZJFOSAOBIAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6OS.3ClH/c1-27-7-9-28(10-8-27)6-2-5-24-21-25-13-16(22)19(26-21)18-11-14-3-4-15(20(23)29)12-17(14)30-18;;;/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,25,26);3*1H.

What are the key properties of 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride?

2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride has a molecular weight of 554.38 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-6-carboxamide;trihydrochloride is sourced from PubChem (CID 68856069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).