(2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile

C43H49N13O7 — CID 167584925

IUPAC(2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile
SMILESCOC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1.COC[C@H](N)C#N.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N6O3.C17H17N5O3.C4H8N2O/c1-15-11-24-22(26-19-12-25-28(13-19)7-8-29)27-21(15)18-5-3-17(4-6-18)20(30)9-16(10-23)14-31-2;1-11-8-18-17(20-14-9-19-22(10-14)6-7-23)21-15(11)12-2-4-13(5-3-12)16(24)25;1-7-3-4(6)2-5/h3-6,11-13,16,29H,7-9,14H2,1-2H3,(H,24,26,27);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);4H,3,6H2,1H3/t16-;;4-/m1.1/s1
InChIKeyHRDUYPGNCLLXSK-FNHNKMSMSA-N
MW859.95 g/mol
LogP4.31
Rot. Bonds18

About (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile

(2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile (PubChem CID 167584925) has the molecular formula C43H49N13O7 and a molecular weight of 859.95 g/mol. Its IUPAC name is (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile
PubChem CID167584925
Molecular FormulaC43H49N13O7
Molecular Weight859.95 g/mol
Exact Mass859.39
IUPAC Name(2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile
SMILESCOC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1.COC[C@H](N)C#N.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H24N6O3.C17H17N5O3.C4H8N2O/c1-15-11-24-22(26-19-12-25-28(13-19)7-8-29)27-21(15)18-5-3-17(4-6-18)20(30)9-16(10-23)14-31-2;1-11-8-18-17(20-14-9-19-22(10-14)6-7-23)21-15(11)12-2-4-13(5-3-12)16(24)25;1-7-3-4(6)2-5/h3-6,11-13,16,29H,7-9,14H2,1-2H3,(H,24,26,27);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);4H,3,6H2,1H3/t16-;;4-/m1.1/s1
InChIKeyHRDUYPGNCLLXSK-FNHNKMSMSA-N
XLogP4.31
TPSA298.15 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.95
LogP ≤ 54.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile with MolForge

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Related Compounds

4-[5-Fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150168061
4-[2-[[1-(Oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
CID 151617301
2-Fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 151845890
4-[2-[[1-(4,4-Difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 152258799
N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 154930999
4-[5-Fluoro-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 154939938
Methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 154940247
4-[5-Fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 154940248
2-[[4-[6-[(4-Cyano-2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 162517509
4-[5-Methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 165161651
4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine
CID 167531775
lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 167560176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile?
The IUPAC name of (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile (CID 167584925) is (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile.
What is the SMILES notation for (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile?
The canonical SMILES for (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile is COC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2C)cc1.COC[C@H](N)C#N.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile?
The InChIKey is HRDUYPGNCLLXSK-FNHNKMSMSA-N. The full InChI is InChI=1S/C22H24N6O3.C17H17N5O3.C4H8N2O/c1-15-11-24-22(26-19-12-25-28(13-19)7-8-29)27-21(15)18-5-3-17(4-6-18)20(30)9-16(10-23)14-31-2;1-11-8-18-17(20-14-9-19-22(10-14)6-7-23)21-15(11)12-2-4-13(5-3-12)16(24)25;1-7-3-4(6)2-5/h3-6,11-13,16,29H,7-9,14H2,1-2H3,(H,24,26,27);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);4H,3,6H2,1H3/t16-;;4-/m1.1/s1.
What are the key properties of (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile?
(2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile has a molecular weight of 859.95 g/mol, XLogP of 4.31, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methoxypropanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-(methoxymethyl)-4-oxobutanenitrile is sourced from PubChem (CID 167584925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).