3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C23H22N8 — CID 58014403

IUPAC3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CCC1)n1cc(-c2ccnc(Nc3ccc(-n4cccn4)cc3)n2)cn1
InChIInChI=1S/C23H22N8/c24-11-9-22(17-3-1-4-17)31-16-18(15-27-31)21-10-13-25-23(29-21)28-19-5-7-20(8-6-19)30-14-2-12-26-30/h2,5-8,10,12-17,22H,1,3-4,9H2,(H,25,28,29)
InChIKeyIHJUPNUUEYUMRA-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.52
Rot. Bonds7

About 3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 58014403) has the molecular formula C23H22N8 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID58014403
Molecular FormulaC23H22N8
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CCC1)n1cc(-c2ccnc(Nc3ccc(-n4cccn4)cc3)n2)cn1
InChIInChI=1S/C23H22N8/c24-11-9-22(17-3-1-4-17)31-16-18(15-27-31)21-10-13-25-23(29-21)28-19-5-7-20(8-6-19)30-14-2-12-26-30/h2,5-8,10,12-17,22H,1,3-4,9H2,(H,25,28,29)
InChIKeyIHJUPNUUEYUMRA-UHFFFAOYSA-N
XLogP4.52
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 58014403) is 3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is N#CCC(C1CCC1)n1cc(-c2ccnc(Nc3ccc(-n4cccn4)cc3)n2)cn1.
What is the InChIKey of 3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is IHJUPNUUEYUMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8/c24-11-9-22(17-3-1-4-17)31-16-18(15-27-31)21-10-13-25-23(29-21)28-19-5-7-20(8-6-19)30-14-2-12-26-30/h2,5-8,10,12-17,22H,1,3-4,9H2,(H,25,28,29).
What are the key properties of 3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 410.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 58014403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).