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

C14H20N8 — CID 166282825

IUPACN'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide
SMILESCn1ncc2c(NCC/N=C(\N)N3CC4CC4C3)ncnc21
InChIInChI=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)
InChIKeyNQQCADKQYLSNIJ-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.04
Rot. Bonds4

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 NameN'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide
PubChem CID166282825
Molecular FormulaC14H20N8
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC NameN'-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboximidamide
SMILESCn1ncc2c(NCC/N=C(\N)N3CC4CC4C3)ncnc21
InChIInChI=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)
InChIKeyNQQCADKQYLSNIJ-UHFFFAOYSA-N
XLogP0.04
TPSA97.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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).