(E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide

C37H30N6O4 — CID 118623175

About (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide

(E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide (PubChem CID 118623175) has the molecular formula C37H30N6O4 and a molecular weight of 622.69 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide
• PubChem CID: 118623175
• Molecular Formula: C37H30N6O4
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.23
• IUPAC Name: (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide
• SMILES: CNC(=O)/C(C#N)=C/c1cccc(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(Oc5ccccc5)cc4)c23)c1
• InChI: InChI=1S/C37H30N6O4/c1-39-37(44)27(23-38)21-26-7-6-8-28(22-26)41-35-34-33(47-32-17-15-31(16-18-32)46-30-9-4-3-5-10-30)19-20-40-36(34)43(42-35)24-25-11-13-29(45-2)14-12-25/h3-22H,24H2,1-2H3,(H,39,44)(H,41,42)/b27-21+
• InChIKey: GMDGJIDPZQWDHZ-SZXQPVLSSA-N
• XLogP: 7.47
• TPSA: 123.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide (CID 118623175) is (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1cccc(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(Oc5ccccc5)cc4)c23)c1.

What is the InChIKey of (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide?

The InChIKey is GMDGJIDPZQWDHZ-SZXQPVLSSA-N. The full InChI is InChI=1S/C37H30N6O4/c1-39-37(44)27(23-38)21-26-7-6-8-28(22-26)41-35-34-33(47-32-17-15-31(16-18-32)46-30-9-4-3-5-10-30)19-20-40-36(34)43(42-35)24-25-11-13-29(45-2)14-12-25/h3-22H,24H2,1-2H3,(H,39,44)(H,41,42)/b27-21+.

What are the key properties of (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide?

(E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide has a molecular weight of 622.69 g/mol, XLogP of 7.47, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 118623175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).