3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile

C12H17N7 — CID 55163713

IUPAC3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1nc(N)c2cnn(C)c2n1
InChIInChI=1S/C12H17N7/c1-8(4-13)6-18(2)7-10-16-11(14)9-5-15-19(3)12(9)17-10/h5,8H,6-7H2,1-3H3,(H2,14,16,17)
InChIKeyYQQYMBBWZHPEAL-UHFFFAOYSA-N
MW259.32 g/mol
LogP0.54
Rot. Bonds4

About 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile

3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile (PubChem CID 55163713) has the molecular formula C12H17N7 and a molecular weight of 259.32 g/mol. Its IUPAC name is 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile
PubChem CID55163713
Molecular FormulaC12H17N7
Molecular Weight259.32 g/mol
Exact Mass259.15
IUPAC Name3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1nc(N)c2cnn(C)c2n1
InChIInChI=1S/C12H17N7/c1-8(4-13)6-18(2)7-10-16-11(14)9-5-15-19(3)12(9)17-10/h5,8H,6-7H2,1-3H3,(H2,14,16,17)
InChIKeyYQQYMBBWZHPEAL-UHFFFAOYSA-N
XLogP0.54
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 50.54
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-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile (CID 55163713) is 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)Cc1nc(N)c2cnn(C)c2n1.
What is the InChIKey of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is YQQYMBBWZHPEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7/c1-8(4-13)6-18(2)7-10-16-11(14)9-5-15-19(3)12(9)17-10/h5,8H,6-7H2,1-3H3,(H2,14,16,17).
What are the key properties of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile?
3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 259.32 g/mol, XLogP of 0.54, 4 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-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 55163713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).