3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C22H21N7O3S — CID 44625760

IUPAC3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(c1cccc(S(=O)(=O)N2CCOCC2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C22H21N7O3S/c23-6-4-20(16-2-1-3-18(12-16)33(30,31)28-8-10-32-11-9-28)29-14-17(13-27-29)21-19-5-7-24-22(19)26-15-25-21/h1-3,5,7,12-15,20H,4,8-11H2,(H,24,25,26)
InChIKeyCBKOEBGYVBPPLI-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.35
Rot. Bonds6

About 3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 44625760) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID44625760
Molecular FormulaC22H21N7O3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(c1cccc(S(=O)(=O)N2CCOCC2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C22H21N7O3S/c23-6-4-20(16-2-1-3-18(12-16)33(30,31)28-8-10-32-11-9-28)29-14-17(13-27-29)21-19-5-7-24-22(19)26-15-25-21/h1-3,5,7,12-15,20H,4,8-11H2,(H,24,25,26)
InChIKeyCBKOEBGYVBPPLI-UHFFFAOYSA-N
XLogP2.35
TPSA129.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 44625760) is 3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC(c1cccc(S(=O)(=O)N2CCOCC2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is CBKOEBGYVBPPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3S/c23-6-4-20(16-2-1-3-18(12-16)33(30,31)28-8-10-32-11-9-28)29-14-17(13-27-29)21-19-5-7-24-22(19)26-15-25-21/h1-3,5,7,12-15,20H,4,8-11H2,(H,24,25,26).
What are the key properties of 3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 463.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 44625760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).