3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile

C17H16N6 — CID 86774039

IUPAC3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1ncc2c(Nc3ccc4c(c3)CCC4)ncnc21
InChIInChI=1S/C17H16N6/c18-7-2-8-23-17-15(10-21-23)16(19-11-20-17)22-14-6-5-12-3-1-4-13(12)9-14/h5-6,9-11H,1-4,8H2,(H,19,20,22)
InChIKeyVBCAZSAGAZLEPU-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.97
Rot. Bonds4

About 3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile

3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile (PubChem CID 86774039) has the molecular formula C17H16N6 and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
PubChem CID86774039
Molecular FormulaC17H16N6
Molecular Weight304.36 g/mol
Exact Mass304.14
IUPAC Name3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1ncc2c(Nc3ccc4c(c3)CCC4)ncnc21
InChIInChI=1S/C17H16N6/c18-7-2-8-23-17-15(10-21-23)16(19-11-20-17)22-14-6-5-12-3-1-4-13(12)9-14/h5-6,9-11H,1-4,8H2,(H,19,20,22)
InChIKeyVBCAZSAGAZLEPU-UHFFFAOYSA-N
XLogP2.97
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile (CID 86774039) is 3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile is N#CCCn1ncc2c(Nc3ccc4c(c3)CCC4)ncnc21.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is VBCAZSAGAZLEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6/c18-7-2-8-23-17-15(10-21-23)16(19-11-20-17)22-14-6-5-12-3-1-4-13(12)9-14/h5-6,9-11H,1-4,8H2,(H,19,20,22).
What are the key properties of 3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 304.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 86774039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).