2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride

C25H34Cl4N6OS — CID 68857823

About 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride

2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride (PubChem CID 68857823) has the molecular formula C25H34Cl4N6OS and a molecular weight of 608.47 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
• PubChem CID: 68857823
• Molecular Formula: C25H34Cl4N6OS
• Molecular Weight: 608.47 g/mol
• Exact Mass: 606.13
• IUPAC Name: 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
• SMILES: CN1CCC(N(C)CCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1.Cl.Cl.Cl
• InChI: InChI=1S/C25H31ClN6OS.3ClH/c1-31-11-8-17(9-12-31)32(2)13-10-27-25-28-15-20(26)23(30-25)22-14-19-18(4-3-5-21(19)34-22)24(33)29-16-6-7-16;;;/h3-5,14-17H,6-13H2,1-2H3,(H,29,33)(H,27,28,30);3*1H
• InChIKey: AJXZADOEBRDMIC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• 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	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride?

The IUPAC name of 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride (CID 68857823) is 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride.

What is the SMILES notation for 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride?

The canonical SMILES for 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride is CN1CCC(N(C)CCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1.Cl.Cl.Cl.

What is the InChIKey of 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride?

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

What are the key properties of 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride?

2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride has a molecular weight of 608.47 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride is sourced from PubChem (CID 68857823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).