(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one

C21H23ClN6O2 — CID 118638678

About (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one

(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one (PubChem CID 118638678) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one
• PubChem CID: 118638678
• Molecular Formula: C21H23ClN6O2
• Molecular Weight: 426.91 g/mol
• Exact Mass: 426.16
• IUPAC Name: (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one
• SMILES: CNC/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(Cl)cc4)c23)C1
• InChI: InChI=1S/C21H23ClN6O2/c1-23-10-2-3-18(29)28-12-9-15(13-28)25-21-19-17(8-11-24-20(19)26-27-21)30-16-6-4-14(22)5-7-16/h2-8,11,15,23H,9-10,12-13H2,1H3,(H2,24,25,26,27)/b3-2+/t15-/m1/s1
• InChIKey: MUFSXMWQRUJQPK-XYBNCVKDSA-N
• XLogP: 3.19
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.91
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one (CID 118638678) is (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one is CNC/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(Cl)cc4)c23)C1.

What is the InChIKey of (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one?

The InChIKey is MUFSXMWQRUJQPK-XYBNCVKDSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-23-10-2-3-18(29)28-12-9-15(13-28)25-21-19-17(8-11-24-20(19)26-27-21)30-16-6-4-14(22)5-7-16/h2-8,11,15,23H,9-10,12-13H2,1H3,(H2,24,25,26,27)/b3-2+/t15-/m1/s1.

What are the key properties of (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one?

(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one has a molecular weight of 426.91 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one is sourced from PubChem (CID 118638678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).