3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile

C43H40N12O2S — CID 67376353

IUPAC3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile
SMILESN#CCC(c1cccc(S(=O)(=O)CCc2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C26H22N6O2S.C17H18N6/c27-12-9-24(32-17-21(16-31-32)25-23-10-13-28-26(23)30-18-29-25)20-7-4-8-22(15-20)35(33,34)14-11-19-5-2-1-3-6-19;18-7-5-12-1-3-14(4-2-12)23-10-13(9-22-23)16-15-6-8-19-17(15)21-11-20-16/h1-8,10,13,15-18,24H,9,11,14H2,(H,28,29,30);6,8-12,14H,1-5H2,(H,19,20,21)
InChIKeyRRKDHPYRNCNCLE-UHFFFAOYSA-N
MW788.94 g/mol
LogP7.81
Rot. Bonds11

About 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile

3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile (PubChem CID 67376353) has the molecular formula C43H40N12O2S and a molecular weight of 788.94 g/mol. Its IUPAC name is 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile
PubChem CID67376353
Molecular FormulaC43H40N12O2S
Molecular Weight788.94 g/mol
Exact Mass788.31
IUPAC Name3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile
SMILESN#CCC(c1cccc(S(=O)(=O)CCc2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C26H22N6O2S.C17H18N6/c27-12-9-24(32-17-21(16-31-32)25-23-10-13-28-26(23)30-18-29-25)20-7-4-8-22(15-20)35(33,34)14-11-19-5-2-1-3-6-19;18-7-5-12-1-3-14(4-2-12)23-10-13(9-22-23)16-15-6-8-19-17(15)21-11-20-16/h1-8,10,13,15-18,24H,9,11,14H2,(H,28,29,30);6,8-12,14H,1-5H2,(H,19,20,21)
InChIKeyRRKDHPYRNCNCLE-UHFFFAOYSA-N
XLogP7.81
TPSA200.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.94
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile?
The IUPAC name of 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile (CID 67376353) is 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile is N#CCC(c1cccc(S(=O)(=O)CCc2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1.
What is the InChIKey of 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile?
The InChIKey is RRKDHPYRNCNCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S.C17H18N6/c27-12-9-24(32-17-21(16-31-32)25-23-10-13-28-26(23)30-18-29-25)20-7-4-8-22(15-20)35(33,34)14-11-19-5-2-1-3-6-19;18-7-5-12-1-3-14(4-2-12)23-10-13(9-22-23)16-15-6-8-19-17(15)21-11-20-16/h1-8,10,13,15-18,24H,9,11,14H2,(H,28,29,30);6,8-12,14H,1-5H2,(H,19,20,21).
What are the key properties of 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile?
3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile has a molecular weight of 788.94 g/mol, XLogP of 7.81, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-phenylethylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 67376353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).