4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile

C22H22N6O — CID 167429334

IUPAC4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(-c2ncc(CCN)cn2)c(Oc2ccc(N3CCCC3)nc2)c1
InChIInChI=1S/C22H22N6O/c23-8-7-17-13-26-22(27-14-17)19-5-3-16(12-24)11-20(19)29-18-4-6-21(25-15-18)28-9-1-2-10-28/h3-6,11,13-15H,1-2,7-10,23H2
InChIKeyYTPPIJOHORTRBH-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.30
Rot. Bonds6

About 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile (PubChem CID 167429334) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile
PubChem CID167429334
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(-c2ncc(CCN)cn2)c(Oc2ccc(N3CCCC3)nc2)c1
InChIInChI=1S/C22H22N6O/c23-8-7-17-13-26-22(27-14-17)19-5-3-16(12-24)11-20(19)29-18-4-6-21(25-15-18)28-9-1-2-10-28/h3-6,11,13-15H,1-2,7-10,23H2
InChIKeyYTPPIJOHORTRBH-UHFFFAOYSA-N
XLogP3.30
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
CID 167429998
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-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
CID 167429650
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-[6-(2,2-difluoroethoxy)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167429675
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429065
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
CID 156891645
4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile
CID 175405974
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile
CID 167429022
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile
CID 167429711
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429693

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile (CID 167429334) is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile is N#Cc1ccc(-c2ncc(CCN)cn2)c(Oc2ccc(N3CCCC3)nc2)c1.
What is the InChIKey of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile?
The InChIKey is YTPPIJOHORTRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c23-8-7-17-13-26-22(27-14-17)19-5-3-16(12-24)11-20(19)29-18-4-6-21(25-15-18)28-9-1-2-10-28/h3-6,11,13-15H,1-2,7-10,23H2.
What are the key properties of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile?
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.30, 6 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-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 167429334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).