3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile

C18H20N6O — CID 95146179

IUPAC3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
SMILESCCOc1ccc([C@@H](C)Nc2ncnc3c2cnn3CCC#N)cc1
InChIInChI=1S/C18H20N6O/c1-3-25-15-7-5-14(6-8-15)13(2)23-17-16-11-22-24(10-4-9-19)18(16)21-12-20-17/h5-8,11-13H,3-4,10H2,1-2H3,(H,20,21,23)/t13-/m1/s1
InChIKeyVEWBPUVZZHBALV-CYBMUJFWSA-N
MW336.40 g/mol
LogP3.31
Rot. Bonds7

About 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile

3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile (PubChem CID 95146179) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
PubChem CID95146179
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
SMILESCCOc1ccc([C@@H](C)Nc2ncnc3c2cnn3CCC#N)cc1
InChIInChI=1S/C18H20N6O/c1-3-25-15-7-5-14(6-8-15)13(2)23-17-16-11-22-24(10-4-9-19)18(16)21-12-20-17/h5-8,11-13H,3-4,10H2,1-2H3,(H,20,21,23)/t13-/m1/s1
InChIKeyVEWBPUVZZHBALV-CYBMUJFWSA-N
XLogP3.31
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile with MolForge

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Related Compounds

methyl 2-[4-[[(4-ethoxyphenyl)-phenylmethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86964224
3-[4-[[6-(diethylamino)-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
CID 86774308
1-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 103853822
3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
CID 86774039
1-benzyl-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 711559
3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
CID 86774345
2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide
CID 86774340
4-amino-4-(4-ethoxyphenyl)butanenitrile
CID 116939991
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
N'-[1-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 82191539
1-methyl-N-[1-(2-methylphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 42889435
1-ethyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1107332

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile (CID 95146179) is 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile is CCOc1ccc([C@@H](C)Nc2ncnc3c2cnn3CCC#N)cc1.
What is the InChIKey of 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is VEWBPUVZZHBALV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N6O/c1-3-25-15-7-5-14(6-8-15)13(2)23-17-16-11-22-24(10-4-9-19)18(16)21-12-20-17/h5-8,11-13H,3-4,10H2,1-2H3,(H,20,21,23)/t13-/m1/s1.
What are the key properties of 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile?
3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 336.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 95146179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).