3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile

C17H21N7O — CID 118289017

IUPAC3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile
SMILESCCOc1nc(Nc2cnn(CC(C)(C)C#N)c2C)nc2[nH]ccc12
InChIInChI=1S/C17H21N7O/c1-5-25-15-12-6-7-19-14(12)22-16(23-15)21-13-8-20-24(11(13)2)10-17(3,4)9-18/h6-8H,5,10H2,1-4H3,(H2,19,21,22,23)
InChIKeyYCKSQIPPXYNGMZ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.15
Rot. Bonds6

About 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile

3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile (PubChem CID 118289017) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile
PubChem CID118289017
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile
SMILESCCOc1nc(Nc2cnn(CC(C)(C)C#N)c2C)nc2[nH]ccc12
InChIInChI=1S/C17H21N7O/c1-5-25-15-12-6-7-19-14(12)22-16(23-15)21-13-8-20-24(11(13)2)10-17(3,4)9-18/h6-8H,5,10H2,1-4H3,(H2,19,21,22,23)
InChIKeyYCKSQIPPXYNGMZ-UHFFFAOYSA-N
XLogP3.15
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-N-[5-methyl-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118289024
N-[1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-5-methylpyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288926
4-ethoxy-N-[5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288952
3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile
CID 141455553
3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol
CID 118288879
4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 161100873
N-[5-chloro-1-(oxetan-3-yl)pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118289013
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
N-(5-chloro-1-morpholin-2-ylpyrazol-4-yl)-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288992
4-ethoxy-N-[5-ethyl-1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 140765968
N-[5-chloro-1-[3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288717
N-[5-chloro-1-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118288824

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile (CID 118289017) is 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile is CCOc1nc(Nc2cnn(CC(C)(C)C#N)c2C)nc2[nH]ccc12.
What is the InChIKey of 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile?
The InChIKey is YCKSQIPPXYNGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-5-25-15-12-6-7-19-14(12)22-16(23-15)21-13-8-20-24(11(13)2)10-17(3,4)9-18/h6-8H,5,10H2,1-4H3,(H2,19,21,22,23).
What are the key properties of 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile?
3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile has a molecular weight of 339.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 118289017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).