[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

C22H23N5O2 — CID 92560263

About [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (PubChem CID 92560263) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
• PubChem CID: 92560263
• Molecular Formula: C22H23N5O2
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.19
• IUPAC Name: [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
• SMILES: Cc1ccc2oc(C(=O)N3CC[C@H](c4nn(CCN)c5ncccc45)C3)cc2c1
• InChI: InChI=1S/C22H23N5O2/c1-14-4-5-18-16(11-14)12-19(29-18)22(28)26-9-6-15(13-26)20-17-3-2-8-24-21(17)27(25-20)10-7-23/h2-5,8,11-12,15H,6-7,9-10,13,23H2,1H3/t15-/m0/s1
• InChIKey: KNLFQOYRCOJIJG-HNNXBMFYSA-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 [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?

The IUPAC name of [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (CID 92560263) is [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.

What is the SMILES notation for [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?

The canonical SMILES for [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)N3CC[C@H](c4nn(CCN)c5ncccc45)C3)cc2c1.

What is the InChIKey of [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?

The InChIKey is KNLFQOYRCOJIJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-14-4-5-18-16(11-14)12-19(29-18)22(28)26-9-6-15(13-26)20-17-3-2-8-24-21(17)27(25-20)10-7-23/h2-5,8,11-12,15H,6-7,9-10,13,23H2,1H3/t15-/m0/s1.

What are the key properties of [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?

[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-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 [(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 92560263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).