3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile

C30H33N11O2S — CID 58014424

IUPAC3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile
SMILESCc1cnc(Nc2ccc(-n3cccn3)cc2)nc1-c1cnn(C(CC#N)CC2CCN(S(=O)(=O)c3ccn(C)n3)CC2)c1
InChIInChI=1S/C30H33N11O2S/c1-22-19-32-30(35-25-4-6-26(7-5-25)40-14-3-13-33-40)36-29(22)24-20-34-41(21-24)27(8-12-31)18-23-9-16-39(17-10-23)44(42,43)28-11-15-38(2)37-28/h3-7,11,13-15,19-21,23,27H,8-10,16-18H2,1-2H3,(H,32,35,36)
InChIKeyFFXWUSQGSRMGBC-UHFFFAOYSA-N
MW611.74 g/mol
LogP4.26
Rot. Bonds10

About 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile

3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile (PubChem CID 58014424) has the molecular formula C30H33N11O2S and a molecular weight of 611.74 g/mol. Its IUPAC name is 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile.

Molecular Properties

Compound Name3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile
PubChem CID58014424
Molecular FormulaC30H33N11O2S
Molecular Weight611.74 g/mol
Exact Mass611.25
IUPAC Name3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile
SMILESCc1cnc(Nc2ccc(-n3cccn3)cc2)nc1-c1cnn(C(CC#N)CC2CCN(S(=O)(=O)c3ccn(C)n3)CC2)c1
InChIInChI=1S/C30H33N11O2S/c1-22-19-32-30(35-25-4-6-26(7-5-25)40-14-3-13-33-40)36-29(22)24-20-34-41(21-24)27(8-12-31)18-23-9-16-39(17-10-23)44(42,43)28-11-15-38(2)37-28/h3-7,11,13-15,19-21,23,27H,8-10,16-18H2,1-2H3,(H,32,35,36)
InChIKeyFFXWUSQGSRMGBC-UHFFFAOYSA-N
XLogP4.26
TPSA152.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile with MolForge

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Related Compounds

US11472791, Example 39
CID 155688551
3-[(4-Pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 44533015
{1-{1-[(1-methyl-1H-pyrazol-5-yl)sulfonyl]piperidin-4-yl}-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
CID 58431382
US9999619, Example 251
CID 67391506
US11472791, Example 276
CID 155688451
US11472791, Example 275
CID 155688555
US11472791, Example 103
CID 155688596
US11472791, Example 271
CID 155765438
US11472791, Example 270
CID 156030234
US11427567, Example 90
CID 156066243
US11427567, Example 154
CID 156066426
US11472791, Example 131
CID 166178074

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile?
The IUPAC name of 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile (CID 58014424) is 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile.
What is the SMILES notation for 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile?
The canonical SMILES for 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile is Cc1cnc(Nc2ccc(-n3cccn3)cc2)nc1-c1cnn(C(CC#N)CC2CCN(S(=O)(=O)c3ccn(C)n3)CC2)c1.
What is the InChIKey of 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile?
The InChIKey is FFXWUSQGSRMGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N11O2S/c1-22-19-32-30(35-25-4-6-26(7-5-25)40-14-3-13-33-40)36-29(22)24-20-34-41(21-24)27(8-12-31)18-23-9-16-39(17-10-23)44(42,43)28-11-15-38(2)37-28/h3-7,11,13-15,19-21,23,27H,8-10,16-18H2,1-2H3,(H,32,35,36).
What are the key properties of 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile?
3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile has a molecular weight of 611.74 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile is sourced from PubChem (CID 58014424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).