5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

C44H56N10O2 — CID 157188456

About 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine

5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 157188456) has the molecular formula C44H56N10O2 and a molecular weight of 757.00 g/mol. Its IUPAC name is 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
• PubChem CID: 157188456
• Molecular Formula: C44H56N10O2
• Molecular Weight: 757.00 g/mol
• Exact Mass: 756.46
• IUPAC Name: 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
• SMILES: CCC(NCc1ccccc1)c1cnc2c(cnn2CC)c1NC1CCOCC1.CCn1ncc2c(NC3CCOCC3)c(/C=N/Cc3ccccc3)cnc21
• InChI: InChI=1S/C23H31N5O.C21H25N5O/c1-3-21(24-14-17-8-6-5-7-9-17)19-15-25-23-20(16-26-28(23)4-2)22(19)27-18-10-12-29-13-11-18;1-2-26-21-19(15-24-26)20(25-18-8-10-27-11-9-18)17(14-23-21)13-22-12-16-6-4-3-5-7-16/h5-9,15-16,18,21,24H,3-4,10-14H2,1-2H3,(H,25,27);3-7,13-15,18H,2,8-12H2,1H3,(H,23,25)/b;22-13+
• InChIKey: APKHKRIQAIGXBN-ZBRXAQMESA-N
• XLogP: 7.94
• TPSA: 128.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.00
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

The IUPAC name of 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine (CID 157188456) is 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

What is the SMILES notation for 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

The canonical SMILES for 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is CCC(NCc1ccccc1)c1cnc2c(cnn2CC)c1NC1CCOCC1.CCn1ncc2c(NC3CCOCC3)c(/C=N/Cc3ccccc3)cnc21.

What is the InChIKey of 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

The InChIKey is APKHKRIQAIGXBN-ZBRXAQMESA-N. The full InChI is InChI=1S/C23H31N5O.C21H25N5O/c1-3-21(24-14-17-8-6-5-7-9-17)19-15-25-23-20(16-26-28(23)4-2)22(19)27-18-10-12-29-13-11-18;1-2-26-21-19(15-24-26)20(25-18-8-10-27-11-9-18)17(14-23-21)13-22-12-16-6-4-3-5-7-16/h5-9,15-16,18,21,24H,3-4,10-14H2,1-2H3,(H,25,27);3-7,13-15,18H,2,8-12H2,1H3,(H,23,25)/b;22-13+.

What are the key properties of 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 757.00 g/mol, XLogP of 7.94, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzylamino)propyl]-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;5-(benzyliminomethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 157188456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).