[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

C25H26N6OS — CID 45166865

IUPAC[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCC(C)c1c(C(=O)N2CCCCC2c2cccnc2)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C25H26N6OS/c1-17(2)23-19(24(32)30-13-4-3-8-21(30)18-7-5-11-26-15-18)16-28-31(23)25-27-12-10-20(29-25)22-9-6-14-33-22/h5-7,9-12,14-17,21H,3-4,8,13H2,1-2H3
InChIKeyFQIITQAFBVFPKK-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.28
Rot. Bonds5

About [5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 45166865) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is [5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID45166865
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCC(C)c1c(C(=O)N2CCCCC2c2cccnc2)cnn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C25H26N6OS/c1-17(2)23-19(24(32)30-13-4-3-8-21(30)18-7-5-11-26-15-18)16-28-31(23)25-27-12-10-20(29-25)22-9-6-14-33-22/h5-7,9-12,14-17,21H,3-4,8,13H2,1-2H3
InChIKeyFQIITQAFBVFPKK-UHFFFAOYSA-N
XLogP5.28
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 45166865) is [5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is CC(C)c1c(C(=O)N2CCCCC2c2cccnc2)cnn1-c1nccc(-c2cccs2)n1.
What is the InChIKey of [5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is FQIITQAFBVFPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-17(2)23-19(24(32)30-13-4-3-8-21(30)18-7-5-11-26-15-18)16-28-31(23)25-27-12-10-20(29-25)22-9-6-14-33-22/h5-7,9-12,14-17,21H,3-4,8,13H2,1-2H3.
What are the key properties of [5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 458.59 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 45166865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).