4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile

C25H24N6O — CID 167429065

IUPAC4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
SMILESCC(C)n1nc(-c2ccccc2)cc1Oc1cc(C#N)ccc1-c1ncc(CCN)cn1
InChIInChI=1S/C25H24N6O/c1-17(2)31-24(13-22(30-31)20-6-4-3-5-7-20)32-23-12-18(14-27)8-9-21(23)25-28-15-19(10-11-26)16-29-25/h3-9,12-13,15-17H,10-11,26H2,1-2H3
InChIKeyXNCNECBJHWHYTM-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.75
Rot. Bonds7

About 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile (PubChem CID 167429065) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
PubChem CID167429065
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
SMILESCC(C)n1nc(-c2ccccc2)cc1Oc1cc(C#N)ccc1-c1ncc(CCN)cn1
InChIInChI=1S/C25H24N6O/c1-17(2)31-24(13-22(30-31)20-6-4-3-5-7-20)32-23-12-18(14-27)8-9-21(23)25-28-15-19(10-11-26)16-29-25/h3-9,12-13,15-17H,10-11,26H2,1-2H3
InChIKeyXNCNECBJHWHYTM-UHFFFAOYSA-N
XLogP4.75
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
CID 167429650
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429693
4-[4-(2-aminoethyl)phenyl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429673
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[6-(2,2-difluoroethoxy)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167429675
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile
CID 167429334
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429340
4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
CID 167429460
5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile
CID 167429979

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile (CID 167429065) is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile is CC(C)n1nc(-c2ccccc2)cc1Oc1cc(C#N)ccc1-c1ncc(CCN)cn1.
What is the InChIKey of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile?
The InChIKey is XNCNECBJHWHYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-17(2)31-24(13-22(30-31)20-6-4-3-5-7-20)32-23-12-18(14-27)8-9-21(23)25-28-15-19(10-11-26)16-29-25/h3-9,12-13,15-17H,10-11,26H2,1-2H3.
What are the key properties of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile?
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile has a molecular weight of 424.51 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile is sourced from PubChem (CID 167429065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).