N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C25H25N5O2Si — CID 59590527

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC[Si](C)(C)C#Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCCO5)ncnc32)c1
InChIInChI=1S/C25H25N5O2Si/c1-33(2,3)12-9-18-5-4-6-20(13-18)30-25-21(16-29-30)24(27-17-28-25)26-15-19-7-8-22-23(14-19)32-11-10-31-22/h4-8,13-14,16-17H,10-11,15H2,1-3H3,(H,26,27,28)
InChIKeyWKWJZJUMLVPAKS-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.43
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59590527) has the molecular formula C25H25N5O2Si and a molecular weight of 455.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59590527
Molecular FormulaC25H25N5O2Si
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC[Si](C)(C)C#Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCCO5)ncnc32)c1
InChIInChI=1S/C25H25N5O2Si/c1-33(2,3)12-9-18-5-4-6-20(13-18)30-25-21(16-29-30)24(27-17-28-25)26-15-19-7-8-22-23(14-19)32-11-10-31-22/h4-8,13-14,16-17H,10-11,15H2,1-3H3,(H,26,27,28)
InChIKeyWKWJZJUMLVPAKS-UHFFFAOYSA-N
XLogP4.43
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 59590527) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is C[Si](C)(C)C#Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCCO5)ncnc32)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WKWJZJUMLVPAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2Si/c1-33(2,3)12-9-18-5-4-6-20(13-18)30-25-21(16-29-30)24(27-17-28-25)26-15-19-7-8-22-23(14-19)32-11-10-31-22/h4-8,13-14,16-17H,10-11,15H2,1-3H3,(H,26,27,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 455.59 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[3-(2-trimethylsilylethynyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59590527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).