4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide

C31H34N8O4 — CID 118623267

About 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide

4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 118623267) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
• PubChem CID: 118623267
• Molecular Formula: C31H34N8O4
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.27
• IUPAC Name: 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
• SMILES: COc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCN(C(=O)/C=C/CN(C)C6CC6)C5)c34)cc2)c1
• InChI: InChI=1S/C31H34N8O4/c1-38(22-7-8-22)16-3-4-27(40)39-17-13-21(19-39)34-30-28-25(12-15-33-29(28)36-37-30)43-23-9-5-20(6-10-23)31(41)35-26-18-24(42-2)11-14-32-26/h3-6,9-12,14-15,18,21-22H,7-8,13,16-17,19H2,1-2H3,(H,32,35,41)(H2,33,34,36,37)/b4-3+/t21-/m1/s1
• InChIKey: SZRGHQWKZAVXLP-YEFOHOTDSA-N
• XLogP: 4.07
• TPSA: 137.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide?

The IUPAC name of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide (CID 118623267) is 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide?

The canonical SMILES for 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide is COc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCN(C(=O)/C=C/CN(C)C6CC6)C5)c34)cc2)c1.

What is the InChIKey of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide?

The InChIKey is SZRGHQWKZAVXLP-YEFOHOTDSA-N. The full InChI is InChI=1S/C31H34N8O4/c1-38(22-7-8-22)16-3-4-27(40)39-17-13-21(19-39)34-30-28-25(12-15-33-29(28)36-37-30)43-23-9-5-20(6-10-23)31(41)35-26-18-24(42-2)11-14-32-26/h3-6,9-12,14-15,18,21-22H,7-8,13,16-17,19H2,1-2H3,(H,32,35,41)(H2,33,34,36,37)/b4-3+/t21-/m1/s1.

What are the key properties of 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide?

4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide has a molecular weight of 582.67 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 118623267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).