3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile

C19H21N7 — CID 86774345

IUPAC3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1ncc2c(NCCN3CCCc4ccccc43)ncnc21
InChIInChI=1S/C19H21N7/c20-8-4-11-26-19-16(13-24-26)18(22-14-23-19)21-9-12-25-10-3-6-15-5-1-2-7-17(15)25/h1-2,5,7,13-14H,3-4,6,9-12H2,(H,21,22,23)
InChIKeyRAAQCZHOFNKGIR-UHFFFAOYSA-N
MW347.43 g/mol
LogP2.60
Rot. Bonds6

About 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile

3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile (PubChem CID 86774345) has the molecular formula C19H21N7 and a molecular weight of 347.43 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
PubChem CID86774345
Molecular FormulaC19H21N7
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1ncc2c(NCCN3CCCc4ccccc43)ncnc21
InChIInChI=1S/C19H21N7/c20-8-4-11-26-19-16(13-24-26)18(22-14-23-19)21-9-12-25-10-3-6-15-5-1-2-7-17(15)25/h1-2,5,7,13-14H,3-4,6,9-12H2,(H,21,22,23)
InChIKeyRAAQCZHOFNKGIR-UHFFFAOYSA-N
XLogP2.60
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
CID 86774039
1-[3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 4684625
1-(2-fluorophenyl)-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110432056
N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70732532
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2,3-dimethylaniline
CID 54807403
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-methoxyaniline
CID 54806801
1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 60710985
3-(4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)propanenitrile
CID 86774014
3-[4-[[6-(diethylamino)-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
CID 86774308
1-[[2-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 32803812
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]prop-2-yn-1-amine
CID 62574477
2-amino-4-(3,4-dihydro-2H-quinolin-1-yl)butanenitrile
CID 63028093

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile (CID 86774345) is 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile is N#CCCn1ncc2c(NCCN3CCCc4ccccc43)ncnc21.
What is the InChIKey of 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is RAAQCZHOFNKGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7/c20-8-4-11-26-19-16(13-24-26)18(22-14-23-19)21-9-12-25-10-3-6-15-5-1-2-7-17(15)25/h1-2,5,7,13-14H,3-4,6,9-12H2,(H,21,22,23).
What are the key properties of 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 347.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 86774345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).