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

C39H39N7O4 — CID 118624525

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

2-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile (PubChem CID 118624525) has the molecular formula C39H39N7O4 and a molecular weight of 669.79 g/mol. Its IUPAC name is 2-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile
• PubChem CID: 118624525
• Molecular Formula: C39H39N7O4
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.31
• IUPAC Name: 2-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile
• SMILES: COc1ccc(Cn2nc(NC3CCN(C(=O)/C=C/CN(C)C4CC4)C3)c3c(Oc4ccc(Oc5ccccc5)cc4C#N)ccnc32)cc1
• InChI: InChI=1S/C39H39N7O4/c1-44(30-12-13-30)21-6-9-36(47)45-22-19-29(26-45)42-38-37-35(18-20-41-39(37)46(43-38)25-27-10-14-31(48-2)15-11-27)50-34-17-16-33(23-28(34)24-40)49-32-7-4-3-5-8-32/h3-11,14-18,20,23,29-30H,12-13,19,21-22,25-26H2,1-2H3,(H,42,43)/b9-6+
• InChIKey: DQELNFZAODZCHV-RMKNXTFCSA-N
• XLogP: 6.61
• TPSA: 117.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile?

The IUPAC name of 2-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile (CID 118624525) is 2-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile.

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

The canonical SMILES for 2-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile is COc1ccc(Cn2nc(NC3CCN(C(=O)/C=C/CN(C)C4CC4)C3)c3c(Oc4ccc(Oc5ccccc5)cc4C#N)ccnc32)cc1.

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

The InChIKey is DQELNFZAODZCHV-RMKNXTFCSA-N. The full InChI is InChI=1S/C39H39N7O4/c1-44(30-12-13-30)21-6-9-36(47)45-22-19-29(26-45)42-38-37-35(18-20-41-39(37)46(43-38)25-27-10-14-31(48-2)15-11-27)50-34-17-16-33(23-28(34)24-40)49-32-7-4-3-5-8-32/h3-11,14-18,20,23,29-30H,12-13,19,21-22,25-26H2,1-2H3,(H,42,43)/b9-6+.

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

2-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile has a molecular weight of 669.79 g/mol, XLogP of 6.61, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-5-phenoxybenzonitrile is sourced from PubChem (CID 118624525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).