4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile

C19H18F2N6O — CID 167429650

IUPAC4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
SMILESCc1c(Oc2cc(C#N)ccc2-c2ncc(CCN)cn2)cnn1CC(F)F
InChIInChI=1S/C19H18F2N6O/c1-12-17(10-26-27(12)11-18(20)21)28-16-6-13(7-23)2-3-15(16)19-24-8-14(4-5-22)9-25-19/h2-3,6,8-10,18H,4-5,11,22H2,1H3
InChIKeyPDBIIVKMHKHWBX-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.08
Rot. Bonds7

About 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile (PubChem CID 167429650) has the molecular formula C19H18F2N6O and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
PubChem CID167429650
Molecular FormulaC19H18F2N6O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
SMILESCc1c(Oc2cc(C#N)ccc2-c2ncc(CCN)cn2)cnn1CC(F)F
InChIInChI=1S/C19H18F2N6O/c1-12-17(10-26-27(12)11-18(20)21)28-16-6-13(7-23)2-3-15(16)19-24-8-14(4-5-22)9-25-19/h2-3,6,8-10,18H,4-5,11,22H2,1H3
InChIKeyPDBIIVKMHKHWBX-UHFFFAOYSA-N
XLogP3.08
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[6-(2,2-difluoroethoxy)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167429675
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-(7-azabicyclo[2.2.1]heptan-7-yl)-6-methyl-4-pyridinyl]oxy]benzonitrile
CID 156891336
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429065
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-(6-cyclobutyloxy-2-methylpyrimidin-4-yl)oxybenzonitrile
CID 167428860
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[2-methyl-6-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]benzonitrile
CID 167429576
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429693
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
CID 167429994
5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile
CID 167429979
2-[2-[4-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]pyrimidin-5-yl]ethanamine
CID 167429894
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 167429824

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile (CID 167429650) is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile is Cc1c(Oc2cc(C#N)ccc2-c2ncc(CCN)cn2)cnn1CC(F)F.
What is the InChIKey of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile?
The InChIKey is PDBIIVKMHKHWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O/c1-12-17(10-26-27(12)11-18(20)21)28-16-6-13(7-23)2-3-15(16)19-24-8-14(4-5-22)9-25-19/h2-3,6,8-10,18H,4-5,11,22H2,1H3.
What are the key properties of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile?
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile has a molecular weight of 384.39 g/mol, XLogP of 3.08, 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-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 167429650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).