[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C22H23N5O2 — CID 110242237

About [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 110242237) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

• Compound Name: [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
• PubChem CID: 110242237
• Molecular Formula: C22H23N5O2
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.19
• IUPAC Name: [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
• SMILES: Cc1c(C(=O)N2CCC(c3nn(CCN)c4ncccc34)C2)oc2ccccc12
• InChI: InChI=1S/C22H23N5O2/c1-14-16-5-2-3-7-18(16)29-20(14)22(28)26-11-8-15(13-26)19-17-6-4-10-24-21(17)27(25-19)12-9-23/h2-7,10,15H,8-9,11-13,23H2,1H3
• InChIKey: JICFNHQHIFXBPU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 90.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?

The IUPAC name of [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 110242237) is [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

What is the SMILES notation for [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?

The canonical SMILES for [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCC(c3nn(CCN)c4ncccc34)C2)oc2ccccc12.

What is the InChIKey of [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?

The InChIKey is JICFNHQHIFXBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-14-16-5-2-3-7-18(16)29-20(14)22(28)26-11-8-15(13-26)19-17-6-4-10-24-21(17)27(25-19)12-9-23/h2-7,10,15H,8-9,11-13,23H2,1H3.

What are the key properties of [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?

[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 110242237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).