3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile

C19H20N6O2S — CID 134537040

IUPAC3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCCN(c1ncnc2[nH]ccc12)C1CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C19H20N6O2S/c1-2-25(19-17-6-8-21-18(17)22-13-23-19)15-7-9-24(12-15)28(26,27)16-5-3-4-14(10-16)11-20/h3-6,8,10,13,15H,2,7,9,12H2,1H3,(H,21,22,23)
InChIKeyRKCCSDHPSYNBGF-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.12
Rot. Bonds5

About 3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile

3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 134537040) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID134537040
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCCN(c1ncnc2[nH]ccc12)C1CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C19H20N6O2S/c1-2-25(19-17-6-8-21-18(17)22-13-23-19)15-7-9-24(12-15)28(26,27)16-5-3-4-14(10-16)11-20/h3-6,8,10,13,15H,2,7,9,12H2,1H3,(H,21,22,23)
InChIKeyRKCCSDHPSYNBGF-UHFFFAOYSA-N
XLogP2.12
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134537159
3-[[7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]benzonitrile
CID 130234087
3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537185
N-(1-ethylsulfonylpyrrolidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537153
N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537152
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
N-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537045
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 134537040) is 3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile is CCN(c1ncnc2[nH]ccc12)C1CCN(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is RKCCSDHPSYNBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-2-25(19-17-6-8-21-18(17)22-13-23-19)15-7-9-24(12-15)28(26,27)16-5-3-4-14(10-16)11-20/h3-6,8,10,13,15H,2,7,9,12H2,1H3,(H,21,22,23).
What are the key properties of 3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 396.48 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 134537040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).