(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile

C22H20ClN7O — CID 167633796

IUPAC(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
SMILESCC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCC#N)c3)ncc2Cl)cc1
InChIInChI=1S/C22H20ClN7O/c1-2-15(11-25)10-20(31)16-4-6-17(7-5-16)21-19(23)13-26-22(29-21)28-18-12-27-30(14-18)9-3-8-24/h4-7,12-15H,2-3,9-10H2,1H3,(H,26,28,29)/t15-/m1/s1
InChIKeyOEJNBSIAEVUAPT-OAHLLOKOSA-N
MW433.90 g/mol
LogP4.77
Rot. Bonds9

About (2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile

(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile (PubChem CID 167633796) has the molecular formula C22H20ClN7O and a molecular weight of 433.90 g/mol. Its IUPAC name is (2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
PubChem CID167633796
Molecular FormulaC22H20ClN7O
Molecular Weight433.90 g/mol
Exact Mass433.14
IUPAC Name(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
SMILESCC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCC#N)c3)ncc2Cl)cc1
InChIInChI=1S/C22H20ClN7O/c1-2-15(11-25)10-20(31)16-4-6-17(7-5-16)21-19(23)13-26-22(29-21)28-18-12-27-30(14-18)9-3-8-24/h4-7,12-15H,2-3,9-10H2,1H3,(H,26,28,29)/t15-/m1/s1
InChIKeyOEJNBSIAEVUAPT-OAHLLOKOSA-N
XLogP4.77
TPSA120.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 167632838
(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
4-[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]benzamide;4-methylbenzenesulfonic acid
CID 175795980
N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 165161627
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982
4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-N-[(1S)-1-cyanopropyl]benzamide
CID 154930870
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
CID 175144382
N-(1-cyanopropyl)-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 165161648
N-[(1S)-1-cyanopropyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 147857430
4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenol
CID 155203647
methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 154940247
4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 151290892

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile?
The IUPAC name of (2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile (CID 167633796) is (2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile?
The canonical SMILES for (2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile is CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCC#N)c3)ncc2Cl)cc1.
What is the InChIKey of (2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile?
The InChIKey is OEJNBSIAEVUAPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20ClN7O/c1-2-15(11-25)10-20(31)16-4-6-17(7-5-16)21-19(23)13-26-22(29-21)28-18-12-27-30(14-18)9-3-8-24/h4-7,12-15H,2-3,9-10H2,1H3,(H,26,28,29)/t15-/m1/s1.
What are the key properties of (2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile?
(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile has a molecular weight of 433.90 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile is sourced from PubChem (CID 167633796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).