4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile

C21H22N6O3S — CID 167429981

IUPAC4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-c2csc(C(O)CN)n2)cc(N2CCOCC2)n1
InChIInChI=1S/C21H22N6O3S/c1-13-24-19(27-4-6-29-7-5-27)9-20(25-13)30-18-8-14(10-22)2-3-15(18)16-12-31-21(26-16)17(28)11-23/h2-3,8-9,12,17,28H,4-7,11,23H2,1H3
InChIKeyGDYJARTZGNKPIX-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.40
Rot. Bonds6

About 4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile

4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 167429981) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
PubChem CID167429981
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-c2csc(C(O)CN)n2)cc(N2CCOCC2)n1
InChIInChI=1S/C21H22N6O3S/c1-13-24-19(27-4-6-29-7-5-27)9-20(25-13)30-18-8-14(10-22)2-3-15(18)16-12-31-21(26-16)17(28)11-23/h2-3,8-9,12,17,28H,4-7,11,23H2,1H3
InChIKeyGDYJARTZGNKPIX-UHFFFAOYSA-N
XLogP2.40
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138
4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429231
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile
CID 167429357
4-[4-[(1S)-2-amino-1-hydroxyethyl]-1,3-thiazol-2-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile
CID 167429422
4-[4-[2-(3-methoxypropylamino)ethyl]phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167428836
4-[5-(1-aminoethyl)-2-pyridinyl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)oxy]benzonitrile
CID 167429814
4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile
CID 175405974
(1R)-2-amino-1-[6-[4-chloro-2-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)oxy]phenyl]-3-pyridinyl]ethanol
CID 167429326
4-[5-(3-fluoroazetidin-3-yl)-2-pyridinyl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)oxy]benzonitrile
CID 167429018
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
CID 156891645
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile
CID 167429711
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
CID 167429994

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile (CID 167429981) is 4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile is Cc1nc(Oc2cc(C#N)ccc2-c2csc(C(O)CN)n2)cc(N2CCOCC2)n1.
What is the InChIKey of 4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is GDYJARTZGNKPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13-24-19(27-4-6-29-7-5-27)9-20(25-13)30-18-8-14(10-22)2-3-15(18)16-12-31-21(26-16)17(28)11-23/h2-3,8-9,12,17,28H,4-7,11,23H2,1H3.
What are the key properties of 4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile?
4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 438.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 167429981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).