2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile

C29H29N7O3 — CID 118623285

About 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile

2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile (PubChem CID 118623285) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile.

Molecular Properties

• Compound Name: 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile
• PubChem CID: 118623285
• Molecular Formula: C29H29N7O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile
• SMILES: CN(C)C/C=C/C(=O)N1CCC(Nc2n[nH]c3nccc(Oc4ccc(Oc5ccccc5)cc4C#N)c23)C1
• InChI: InChI=1S/C29H29N7O3/c1-35(2)15-6-9-26(37)36-16-13-21(19-36)32-29-27-25(12-14-31-28(27)33-34-29)39-24-11-10-23(17-20(24)18-30)38-22-7-4-3-5-8-22/h3-12,14,17,21H,13,15-16,19H2,1-2H3,(H2,31,32,33,34)/b9-6+
• InChIKey: DLUKOAVOQDWQOH-RMKNXTFCSA-N
• XLogP: 4.54
• TPSA: 119.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile?

The IUPAC name of 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile (CID 118623285) is 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile.

What is the SMILES notation for 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile?

The canonical SMILES for 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile is CN(C)C/C=C/C(=O)N1CCC(Nc2n[nH]c3nccc(Oc4ccc(Oc5ccccc5)cc4C#N)c23)C1.

What is the InChIKey of 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile?

The InChIKey is DLUKOAVOQDWQOH-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-35(2)15-6-9-26(37)36-16-13-21(19-36)32-29-27-25(12-14-31-28(27)33-34-29)39-24-11-10-23(17-20(24)18-30)38-22-7-4-3-5-8-22/h3-12,14,17,21H,13,15-16,19H2,1-2H3,(H2,31,32,33,34)/b9-6+.

What are the key properties of 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile?

2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile has a molecular weight of 523.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile is sourced from PubChem (CID 118623285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).