N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide

C14H20N8 — CID 166282825

About N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide

N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide (PubChem CID 166282825) has the molecular formula C14H20N8 and a molecular weight of 300.37 g/mol. Its IUPAC name is N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide.

Molecular Properties

• Compound Name: N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide
• PubChem CID: 166282825
• Molecular Formula: C14H20N8
• Molecular Weight: 300.37 g/mol
• Exact Mass: 300.18
• IUPAC Name: N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide
• SMILES: Cn1ncc2c(NCC/N=C(\N)N3CC4CC4C3)ncnc21
• InChI: InChI=1S/C14H20N8/c1-21-13-11(5-20-21)12(18-8-19-13)16-2-3-17-14(15)22-6-9-4-10(9)7-22/h5,8-10H,2-4,6-7H2,1H3,(H2,15,17)(H,16,18,19)
• InChIKey: NQQCADKQYLSNIJ-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 97.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.37
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide?

The IUPAC name of N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide (CID 166282825) is N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide.

What is the SMILES notation for N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide?

The canonical SMILES for N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide is Cn1ncc2c(NCC/N=C(\N)N3CC4CC4C3)ncnc21.

What is the InChIKey of N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide?

The InChIKey is NQQCADKQYLSNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N8/c1-21-13-11(5-20-21)12(18-8-19-13)16-2-3-17-14(15)22-6-9-4-10(9)7-22/h5,8-10H,2-4,6-7H2,1H3,(H2,15,17)(H,16,18,19).

What are the key properties of N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide?

N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide has a molecular weight of 300.37 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide is sourced from PubChem (CID 166282825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).