3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C23H27N7S — CID 143806580

IUPAC3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCSNc1ccc(Nc2ncc(C)c(-c3cnn(C(CC#N)C4CCCC4)c3)n2)cc1
InChIInChI=1S/C23H27N7S/c1-16-13-25-23(27-19-7-9-20(10-8-19)29-31-2)28-22(16)18-14-26-30(15-18)21(11-12-24)17-5-3-4-6-17/h7-10,13-15,17,21,29H,3-6,11H2,1-2H3,(H,25,27,28)
InChIKeyXJYJTZWGBWYEEG-UHFFFAOYSA-N
MW433.59 g/mol
LogP5.73
Rot. Bonds8

About 3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 143806580) has the molecular formula C23H27N7S and a molecular weight of 433.59 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID143806580
Molecular FormulaC23H27N7S
Molecular Weight433.59 g/mol
Exact Mass433.20
IUPAC Name3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCSNc1ccc(Nc2ncc(C)c(-c3cnn(C(CC#N)C4CCCC4)c3)n2)cc1
InChIInChI=1S/C23H27N7S/c1-16-13-25-23(27-19-7-9-20(10-8-19)29-31-2)28-22(16)18-14-26-30(15-18)21(11-12-24)17-5-3-4-6-17/h7-10,13-15,17,21,29H,3-6,11H2,1-2H3,(H,25,27,28)
InChIKeyXJYJTZWGBWYEEG-UHFFFAOYSA-N
XLogP5.73
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014596
4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide
CID 91561358
3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014584
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 58014455
3-cyclopentyl-3-(4-methylpyrazol-1-yl)propanenitrile
CID 67966087
N-cyclopropyl-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167187670
3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014403
3-cyclopentyl-3-[4-[2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014402
3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585
3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014647
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine
CID 118672302
3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 58014581

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 143806580) is 3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is CSNc1ccc(Nc2ncc(C)c(-c3cnn(C(CC#N)C4CCCC4)c3)n2)cc1.
What is the InChIKey of 3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is XJYJTZWGBWYEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7S/c1-16-13-25-23(27-19-7-9-20(10-8-19)29-31-2)28-22(16)18-14-26-30(15-18)21(11-12-24)17-5-3-4-6-17/h7-10,13-15,17,21,29H,3-6,11H2,1-2H3,(H,25,27,28).
What are the key properties of 3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 433.59 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 143806580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).