4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide

C29H34N8O4 — CID 126624749

About 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]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-(dimethylamino)-1-hydroxybut-2-enyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 126624749) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]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-(dimethylamino)-1-hydroxybut-2-enyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
• PubChem CID: 126624749
• Molecular Formula: C29H34N8O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.27
• IUPAC Name: 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]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)C)C5)c34)cc2)c1
• InChI: InChI=1S/C29H34N8O4/c1-36(2)15-4-5-25(38)37-16-12-20(18-37)32-28-26-23(11-14-31-27(26)34-35-28)41-21-8-6-19(7-9-21)29(39)33-24-17-22(40-3)10-13-30-24/h4-11,13-14,17,20,25,38H,12,15-16,18H2,1-3H3,(H,30,33,39)(H2,31,32,34,35)/b5-4+/t20-,25?/m1/s1
• InChIKey: SRJMUZADPFMOLW-IOFJMODGSA-N
• XLogP: 3.33
• TPSA: 140.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]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-(dimethylamino)-1-hydroxybut-2-enyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide (CID 126624749) is 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]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-(dimethylamino)-1-hydroxybut-2-enyl]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-(dimethylamino)-1-hydroxybut-2-enyl]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)C)C5)c34)cc2)c1.

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

The InChIKey is SRJMUZADPFMOLW-IOFJMODGSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-36(2)15-4-5-25(38)37-16-12-20(18-37)32-28-26-23(11-14-31-27(26)34-35-28)41-21-8-6-19(7-9-21)29(39)33-24-17-22(40-3)10-13-30-24/h4-11,13-14,17,20,25,38H,12,15-16,18H2,1-3H3,(H,30,33,39)(H2,31,32,34,35)/b5-4+/t20-,25?/m1/s1.

What are the key properties of 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]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-(dimethylamino)-1-hydroxybut-2-enyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide has a molecular weight of 558.64 g/mol, XLogP of 3.33, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(3R)-1-[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 126624749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).