4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile

C22H20N6 — CID 71289184

IUPAC4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
SMILESCCCNc1ncc2c(-c3ccc(C#N)cc3)nn(Cc3ccccc3)c2n1
InChIInChI=1S/C22H20N6/c1-2-12-24-22-25-14-19-20(18-10-8-16(13-23)9-11-18)27-28(21(19)26-22)15-17-6-4-3-5-7-17/h3-11,14H,2,12,15H2,1H3,(H,24,25,26)
InChIKeyRZNLWWGDPUCZPT-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.24
Rot. Bonds6

About 4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile

4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile (PubChem CID 71289184) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
PubChem CID71289184
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
SMILESCCCNc1ncc2c(-c3ccc(C#N)cc3)nn(Cc3ccccc3)c2n1
InChIInChI=1S/C22H20N6/c1-2-12-24-22-25-14-19-20(18-10-8-16(13-23)9-11-18)27-28(21(19)26-22)15-17-6-4-3-5-7-17/h3-11,14H,2,12,15H2,1H3,(H,24,25,26)
InChIKeyRZNLWWGDPUCZPT-UHFFFAOYSA-N
XLogP4.24
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile (CID 71289184) is 4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile is CCCNc1ncc2c(-c3ccc(C#N)cc3)nn(Cc3ccccc3)c2n1.
What is the InChIKey of 4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
The InChIKey is RZNLWWGDPUCZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-2-12-24-22-25-14-19-20(18-10-8-16(13-23)9-11-18)27-28(21(19)26-22)15-17-6-4-3-5-7-17/h3-11,14H,2,12,15H2,1H3,(H,24,25,26).
What are the key properties of 4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile has a molecular weight of 368.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 71289184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).