2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride

C25H34Cl4N6OS — CID 68857556

About 2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride

2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride (PubChem CID 68857556) has the molecular formula C25H34Cl4N6OS and a molecular weight of 608.47 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
• PubChem CID: 68857556
• Molecular Formula: C25H34Cl4N6OS
• Molecular Weight: 608.47 g/mol
• Exact Mass: 606.13
• IUPAC Name: 2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
• SMILES: CC1CN(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC(C)N1.Cl.Cl.Cl
• InChI: InChI=1S/C25H31ClN6OS.3ClH/c1-15-13-32(14-16(2)29-15)10-4-9-27-25-28-12-20(26)23(31-25)22-11-19-18(5-3-6-21(19)34-22)24(33)30-17-7-8-17;;;/h3,5-6,11-12,15-17,29H,4,7-10,13-14H2,1-2H3,(H,30,33)(H,27,28,31);3*1H
• InChIKey: WTPWRCWIKCVLQG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.47
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
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-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride?

The IUPAC name of 2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride (CID 68857556) is 2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride.

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

The canonical SMILES for 2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride is CC1CN(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC(C)N1.Cl.Cl.Cl.

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

The InChIKey is WTPWRCWIKCVLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6OS.3ClH/c1-15-13-32(14-16(2)29-15)10-4-9-27-25-28-12-20(26)23(31-25)22-11-19-18(5-3-6-21(19)34-22)24(33)30-17-7-8-17;;;/h3,5-6,11-12,15-17,29H,4,7-10,13-14H2,1-2H3,(H,30,33)(H,27,28,31);3*1H.

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

2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride has a molecular weight of 608.47 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride is sourced from PubChem (CID 68857556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).