4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile

C23H24N6OS — CID 167429711

IUPAC4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile
SMILESCc1cc(Sc2cc(C#N)ccc2-c2ncc(CCN)cn2)cc(N2CCOCC2)n1
InChIInChI=1S/C23H24N6OS/c1-16-10-19(12-22(28-16)29-6-8-30-9-7-29)31-21-11-17(13-25)2-3-20(21)23-26-14-18(4-5-24)15-27-23/h2-3,10-12,14-15H,4-9,24H2,1H3
InChIKeyLRZSOXUGBUOTAK-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.21
Rot. Bonds6

About 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile (PubChem CID 167429711) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile
PubChem CID167429711
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile
SMILESCc1cc(Sc2cc(C#N)ccc2-c2ncc(CCN)cn2)cc(N2CCOCC2)n1
InChIInChI=1S/C23H24N6OS/c1-16-10-19(12-22(28-16)29-6-8-30-9-7-29)31-21-11-17(13-25)2-3-20(21)23-26-14-18(4-5-24)15-27-23/h2-3,10-12,14-15H,4-9,24H2,1H3
InChIKeyLRZSOXUGBUOTAK-UHFFFAOYSA-N
XLogP3.21
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile with MolForge

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Related Compounds

4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile
CID 167429635
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-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile
CID 167429334
4-[5-(1-aminoethyl)-2-pyridinyl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)oxy]benzonitrile
CID 167429814
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile
CID 167429022
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile
CID 168770745
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[6-(2,2-difluoroethoxy)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167429675
2-(6-morpholin-4-yl-3-pyridinyl)ethanamine
CID 58882085
4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138
4-[5-(3-fluoroazetidin-3-yl)-2-pyridinyl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)oxy]benzonitrile
CID 167429018
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
CID 167429650
4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429981

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile (CID 167429711) is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile is Cc1cc(Sc2cc(C#N)ccc2-c2ncc(CCN)cn2)cc(N2CCOCC2)n1.
What is the InChIKey of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile?
The InChIKey is LRZSOXUGBUOTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-16-10-19(12-22(28-16)29-6-8-30-9-7-29)31-21-11-17(13-25)2-3-20(21)23-26-14-18(4-5-24)15-27-23/h2-3,10-12,14-15H,4-9,24H2,1H3.
What are the key properties of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile?
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile has a molecular weight of 432.55 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile is sourced from PubChem (CID 167429711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).