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

C40H38N6O4 — CID 118623217

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

(E)-4-[cyclopropyl(methyl)amino]-N-[2-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]but-2-enamide (PubChem CID 118623217) has the molecular formula C40H38N6O4 and a molecular weight of 666.78 g/mol. Its IUPAC name is (E)-4-[cyclopropyl(methyl)amino]-N-[2-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[cyclopropyl(methyl)amino]-N-[2-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]but-2-enamide
• PubChem CID: 118623217
• Molecular Formula: C40H38N6O4
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.30
• IUPAC Name: (E)-4-[cyclopropyl(methyl)amino]-N-[2-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]but-2-enamide
• SMILES: COc1ccc(Cn2nc(Nc3ccccc3NC(=O)/C=C/CN(C)C3CC3)c3c(Oc4ccc(Oc5ccccc5)cc4)ccnc32)cc1
• InChI: InChI=1S/C40H38N6O4/c1-45(29-16-17-29)26-8-13-37(47)42-34-11-6-7-12-35(34)43-39-38-36(50-33-22-20-32(21-23-33)49-31-9-4-3-5-10-31)24-25-41-40(38)46(44-39)27-28-14-18-30(48-2)19-15-28/h3-15,18-25,29H,16-17,26-27H2,1-2H3,(H,42,47)(H,43,44)/b13-8+
• InChIKey: UJZAHVMDCOBNSZ-MDWZMJQESA-N
• XLogP: 8.41
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
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 (E)-4-[cyclopropyl(methyl)amino]-N-[2-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]but-2-enamide?

The IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-N-[2-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]but-2-enamide (CID 118623217) is (E)-4-[cyclopropyl(methyl)amino]-N-[2-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]but-2-enamide.

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

The canonical SMILES for (E)-4-[cyclopropyl(methyl)amino]-N-[2-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]but-2-enamide is COc1ccc(Cn2nc(Nc3ccccc3NC(=O)/C=C/CN(C)C3CC3)c3c(Oc4ccc(Oc5ccccc5)cc4)ccnc32)cc1.

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

The InChIKey is UJZAHVMDCOBNSZ-MDWZMJQESA-N. The full InChI is InChI=1S/C40H38N6O4/c1-45(29-16-17-29)26-8-13-37(47)42-34-11-6-7-12-35(34)43-39-38-36(50-33-22-20-32(21-23-33)49-31-9-4-3-5-10-31)24-25-41-40(38)46(44-39)27-28-14-18-30(48-2)19-15-28/h3-15,18-25,29H,16-17,26-27H2,1-2H3,(H,42,47)(H,43,44)/b13-8+.

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

(E)-4-[cyclopropyl(methyl)amino]-N-[2-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]but-2-enamide has a molecular weight of 666.78 g/mol, XLogP of 8.41, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[cyclopropyl(methyl)amino]-N-[2-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 118623217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).