(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile

C22H24N6O2 — CID 167632838

IUPAC(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
SMILESCC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1
InChIInChI=1S/C22H24N6O2/c1-3-16(11-23)10-20(30)17-4-6-18(7-5-17)21-15(2)12-24-22(27-21)26-19-13-25-28(14-19)8-9-29/h4-7,12-14,16,29H,3,8-10H2,1-2H3,(H,24,26,27)/t16-/m1/s1
InChIKeyWBTNIRPBRRYFRV-MRXNPFEDSA-N
MW404.47 g/mol
LogP3.51
Rot. Bonds9

About (2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile

(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile (PubChem CID 167632838) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
PubChem CID167632838
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
SMILESCC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1
InChIInChI=1S/C22H24N6O2/c1-3-16(11-23)10-20(30)17-4-6-18(7-5-17)21-15(2)12-24-22(27-21)26-19-13-25-28(14-19)8-9-29/h4-7,12-14,16,29H,3,8-10H2,1-2H3,(H,24,26,27)/t16-/m1/s1
InChIKeyWBTNIRPBRRYFRV-MRXNPFEDSA-N
XLogP3.51
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 165161627
(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
CID 167633796
(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 167632966
N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 147857430
N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 165161648
4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 151290892
methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 154940247
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840
N-[(2S)-butan-2-yl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 69093738
1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
CID 69093755
N-ethyl-4-[5-methyl-2-[[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 69092879
4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid
CID 175795980

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile?
The IUPAC name of (2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile (CID 167632838) is (2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile.
What is the SMILES notation for (2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile?
The canonical SMILES for (2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile is CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1.
What is the InChIKey of (2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile?
The InChIKey is WBTNIRPBRRYFRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-16(11-23)10-20(30)17-4-6-18(7-5-17)21-15(2)12-24-22(27-21)26-19-13-25-28(14-19)8-9-29/h4-7,12-14,16,29H,3,8-10H2,1-2H3,(H,24,26,27)/t16-/m1/s1.
What are the key properties of (2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile?
(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile has a molecular weight of 404.47 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile is sourced from PubChem (CID 167632838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).