2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine

C26H35Cl2N7 — CID 134335276

About 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine

2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine (PubChem CID 134335276) has the molecular formula C26H35Cl2N7 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine
• PubChem CID: 134335276
• Molecular Formula: C26H35Cl2N7
• Molecular Weight: 516.52 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine
• SMILES: Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCN)C(C)C3)cnc12
• InChI: InChI=1S/C26H35Cl2N7/c1-16-15-33(12-9-23(16)34-11-4-5-20(34)8-10-29)24-14-30-25-17(2)32-35(26(25)31-24)18(3)21-7-6-19(27)13-22(21)28/h6-7,13-14,16,18,20,23H,4-5,8-12,15,29H2,1-3H3
• InChIKey: IJYGRMUVPUSHRW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine?

The IUPAC name of 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine (CID 134335276) is 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine.

What is the SMILES notation for 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine?

The canonical SMILES for 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCN)C(C)C3)cnc12.

What is the InChIKey of 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine?

The InChIKey is IJYGRMUVPUSHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N7/c1-16-15-33(12-9-23(16)34-11-4-5-20(34)8-10-29)24-14-30-25-17(2)32-35(26(25)31-24)18(3)21-7-6-19(27)13-22(21)28/h6-7,13-14,16,18,20,23H,4-5,8-12,15,29H2,1-3H3.

What are the key properties of 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine?

2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine has a molecular weight of 516.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine is sourced from PubChem (CID 134335276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).