3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile

C17H22N6 — CID 86774067

IUPAC3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1ncc2c(N3CCC4CCCCC4C3)ncnc21
InChIInChI=1S/C17H22N6/c18-7-3-8-23-17-15(10-21-23)16(19-12-20-17)22-9-6-13-4-1-2-5-14(13)11-22/h10,12-14H,1-6,8-9,11H2
InChIKeyCHSMGJCIERRNLS-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.76
Rot. Bonds3

About 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile

3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile (PubChem CID 86774067) has the molecular formula C17H22N6 and a molecular weight of 310.41 g/mol. Its IUPAC name is 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
PubChem CID86774067
Molecular FormulaC17H22N6
Molecular Weight310.41 g/mol
Exact Mass310.19
IUPAC Name3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1ncc2c(N3CCC4CCCCC4C3)ncnc21
InChIInChI=1S/C17H22N6/c18-7-3-8-23-17-15(10-21-23)16(19-12-20-17)22-9-6-13-4-1-2-5-14(13)11-22/h10,12-14H,1-6,8-9,11H2
InChIKeyCHSMGJCIERRNLS-UHFFFAOYSA-N
XLogP2.76
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile with MolForge

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Related Compounds

3-(4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)propanenitrile
CID 86774014
3-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
CID 86774349
3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
CID 86774183
1-[1-(2-cyanoethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 86774154
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
CID 11936596
4-(3-phenylpyrrolidin-1-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine
CID 71225996
2-[4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethanol
CID 86774237
3-cyclohexyl-N-[2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 27545812
N-[2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 42099679
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyrimidin-4-amine
CID 106811734
N-cycloheptyl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196299
(3S)-1-[1-(2-hydroxyethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 95137868

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile (CID 86774067) is 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile is N#CCCn1ncc2c(N3CCC4CCCCC4C3)ncnc21.
What is the InChIKey of 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is CHSMGJCIERRNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6/c18-7-3-8-23-17-15(10-21-23)16(19-12-20-17)22-9-6-13-4-1-2-5-14(13)11-22/h10,12-14H,1-6,8-9,11H2.
What are the key properties of 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 310.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 86774067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).