3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile

C24H25N7OS — CID 90702954

IUPAC3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
SMILESCCS(=O)c1cc(N2CCC(C(CC#N)n3ccc(-c4ncnc5[nH]ccc45)c3)C2)ccn1
InChIInChI=1S/C24H25N7OS/c1-2-33(32)22-13-19(4-9-26-22)30-11-6-17(14-30)21(3-8-25)31-12-7-18(15-31)23-20-5-10-27-24(20)29-16-28-23/h4-5,7,9-10,12-13,15-17,21H,2-3,6,11,14H2,1H3,(H,27,28,29)
InChIKeyKISOVWARAUZVKK-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.93
Rot. Bonds7

About 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile

3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile (PubChem CID 90702954) has the molecular formula C24H25N7OS and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
PubChem CID90702954
Molecular FormulaC24H25N7OS
Molecular Weight459.58 g/mol
Exact Mass459.18
IUPAC Name3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
SMILESCCS(=O)c1cc(N2CCC(C(CC#N)n3ccc(-c4ncnc5[nH]ccc45)c3)C2)ccn1
InChIInChI=1S/C24H25N7OS/c1-2-33(32)22-13-19(4-9-26-22)30-11-6-17(14-30)21(3-8-25)31-12-7-18(15-31)23-20-5-10-27-24(20)29-16-28-23/h4-5,7,9-10,12-13,15-17,21H,2-3,6,11,14H2,1H3,(H,27,28,29)
InChIKeyKISOVWARAUZVKK-UHFFFAOYSA-N
XLogP3.93
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile with MolForge

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Related Compounds

N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-methylpropane-1-sulfonamide
CID 68260892
N-methyl-5-methylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 56849377
N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-5-thiophen-2-ylpyridin-2-amine
CID 89743506
US10966980, Example 190
CID 118868911
3-[2-(1H-indol-3-yl)-1,3-thiazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 136040144
9-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylsulfonyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258871
2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
CID 78320357
US10966980, Example 251
CID 118868749
US10966980, Example 231
CID 118868787
US10966980, Example 176
CID 118868805
US10966980, Example 215
CID 118868942
US10966980, Example 222
CID 118868953

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
The IUPAC name of 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile (CID 90702954) is 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile is CCS(=O)c1cc(N2CCC(C(CC#N)n3ccc(-c4ncnc5[nH]ccc45)c3)C2)ccn1.
What is the InChIKey of 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
The InChIKey is KISOVWARAUZVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS/c1-2-33(32)22-13-19(4-9-26-22)30-11-6-17(14-30)21(3-8-25)31-12-7-18(15-31)23-20-5-10-27-24(20)29-16-28-23/h4-5,7,9-10,12-13,15-17,21H,2-3,6,11,14H2,1H3,(H,27,28,29).
What are the key properties of 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile has a molecular weight of 459.58 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile is sourced from PubChem (CID 90702954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).