4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile

C12H8N6 — CID 11996550

IUPAC4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2ncc3c(N)ncnc32)cc1
InChIInChI=1S/C12H8N6/c13-5-8-1-3-9(4-2-8)18-12-10(6-17-18)11(14)15-7-16-12/h1-4,6-7H,(H2,14,15,16)
InChIKeyOGULXNRFYCLBIL-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.27
Rot. Bonds1

About 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile

4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile (PubChem CID 11996550) has the molecular formula C12H8N6 and a molecular weight of 236.24 g/mol. Its IUPAC name is 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile
PubChem CID11996550
Molecular FormulaC12H8N6
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2ncc3c(N)ncnc32)cc1
InChIInChI=1S/C12H8N6/c13-5-8-1-3-9(4-2-8)18-12-10(6-17-18)11(14)15-7-16-12/h1-4,6-7H,(H2,14,15,16)
InChIKeyOGULXNRFYCLBIL-UHFFFAOYSA-N
XLogP1.27
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile?
The IUPAC name of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile (CID 11996550) is 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile?
The canonical SMILES for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile is N#Cc1ccc(-n2ncc3c(N)ncnc32)cc1.
What is the InChIKey of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile?
The InChIKey is OGULXNRFYCLBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6/c13-5-8-1-3-9(4-2-8)18-12-10(6-17-18)11(14)15-7-16-12/h1-4,6-7H,(H2,14,15,16).
What are the key properties of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile?
4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile has a molecular weight of 236.24 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile is sourced from PubChem (CID 11996550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).