3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile

C13H17N7 — CID 63221345

IUPAC3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile
SMILESCn1ncc2c(N)nc(CN(CCC#N)C3CC3)nc21
InChIInChI=1S/C13H17N7/c1-19-13-10(7-16-19)12(15)17-11(18-13)8-20(6-2-5-14)9-3-4-9/h7,9H,2-4,6,8H2,1H3,(H2,15,17,18)
InChIKeyWVVJHFRVUIDERS-UHFFFAOYSA-N
MW271.33 g/mol
LogP0.82
Rot. Bonds5

About 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile

3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile (PubChem CID 63221345) has the molecular formula C13H17N7 and a molecular weight of 271.33 g/mol. Its IUPAC name is 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile
PubChem CID63221345
Molecular FormulaC13H17N7
Molecular Weight271.33 g/mol
Exact Mass271.15
IUPAC Name3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile
SMILESCn1ncc2c(N)nc(CN(CCC#N)C3CC3)nc21
InChIInChI=1S/C13H17N7/c1-19-13-10(7-16-19)12(15)17-11(18-13)8-20(6-2-5-14)9-3-4-9/h7,9H,2-4,6,8H2,1H3,(H2,15,17,18)
InChIKeyWVVJHFRVUIDERS-UHFFFAOYSA-N
XLogP0.82
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile (CID 63221345) is 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile is Cn1ncc2c(N)nc(CN(CCC#N)C3CC3)nc21.
What is the InChIKey of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile?
The InChIKey is WVVJHFRVUIDERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7/c1-19-13-10(7-16-19)12(15)17-11(18-13)8-20(6-2-5-14)9-3-4-9/h7,9H,2-4,6,8H2,1H3,(H2,15,17,18).
What are the key properties of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile?
3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile has a molecular weight of 271.33 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-cyclopropylamino]propanenitrile is sourced from PubChem (CID 63221345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).