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

C22H25ClN6O2 — CID 118623637

About (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)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-(dimethylamino)but-2-en-1-one (PubChem CID 118623637) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 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-(dimethylamino)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-(dimethylamino)but-2-en-1-one
• PubChem CID: 118623637
• Molecular Formula: C22H25ClN6O2
• Molecular Weight: 440.94 g/mol
• Exact Mass: 440.17
• IUPAC Name: (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(Cl)cc4)c23)C1
• InChI: InChI=1S/C22H25ClN6O2/c1-28(2)12-3-4-19(30)29-13-10-16(14-29)25-22-20-18(9-11-24-21(20)26-27-22)31-17-7-5-15(23)6-8-17/h3-9,11,16H,10,12-14H2,1-2H3,(H2,24,25,26,27)/b4-3+/t16-/m1/s1
• InChIKey: KPWKYQRISPHSPF-QDLOVBKTSA-N
• XLogP: 3.53
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.94
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
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-(dimethylamino)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-(dimethylamino)but-2-en-1-one (CID 118623637) is (E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-en-1-one is CN(C)C/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-(dimethylamino)but-2-en-1-one?

The InChIKey is KPWKYQRISPHSPF-QDLOVBKTSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-28(2)12-3-4-19(30)29-13-10-16(14-29)25-22-20-18(9-11-24-21(20)26-27-22)31-17-7-5-15(23)6-8-17/h3-9,11,16H,10,12-14H2,1-2H3,(H2,24,25,26,27)/b4-3+/t16-/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-(dimethylamino)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-(dimethylamino)but-2-en-1-one has a molecular weight of 440.94 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 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-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 118623637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).