(2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid

C45H49N13O5 — CID 167554525

IUPAC(2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)C[C@H](C#N)C2CC2)cc1.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1.N#C[C@@H](N)C1CC1
InChIInChI=1S/C23H24N6O2.C17H17N5O3.C5H8N2/c1-15-12-25-23(27-20-13-26-29(14-20)8-9-30)28-22(15)18-6-4-17(5-7-18)21(31)10-19(11-24)16-2-3-16;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;6-3-5(7)4-1-2-4/h4-7,12-14,16,19,30H,2-3,8-10H2,1H3,(H,25,27,28);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);4-5H,1-2,7H2/t19-;;5-/m1.1/s1
InChIKeyCVKJVBVPYBCKSZ-HBRITITKSA-N
MW851.97 g/mol
LogP5.84
Rot. Bonds16

About (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid

(2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid (PubChem CID 167554525) has the molecular formula C45H49N13O5 and a molecular weight of 851.97 g/mol. Its IUPAC name is (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
PubChem CID167554525
Molecular FormulaC45H49N13O5
Molecular Weight851.97 g/mol
Exact Mass851.40
IUPAC Name(2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)C[C@H](C#N)C2CC2)cc1.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1.N#C[C@@H](N)C1CC1
InChIInChI=1S/C23H24N6O2.C17H17N5O3.C5H8N2/c1-15-12-25-23(27-20-13-26-29(14-20)8-9-30)28-22(15)18-6-4-17(5-7-18)21(31)10-19(11-24)16-2-3-16;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;6-3-5(7)4-1-2-4/h4-7,12-14,16,19,30H,2-3,8-10H2,1H3,(H,25,27,28);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);4-5H,1-2,7H2/t19-;;5-/m1.1/s1
InChIKeyCVKJVBVPYBCKSZ-HBRITITKSA-N
XLogP5.84
TPSA279.69 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500851.97
LogP ≤ 55.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(1-Cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid
CID 147007635
4-[5-Fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150168061
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-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 154940248
5-(4-cyanophenyl)-1-cyclopropylpyrazole-3-carboxylic acid;4-[1-cyclopropyl-3-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-5-yl]benzonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 161188525
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
(2S)-2-aminopropanenitrile;4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;4-methylbenzenesulfonic acid
CID 167579269
Lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride
CID 167584219
lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate
CID 167623329
deuterio(fluoro)methane;4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
CID 167663047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid (CID 167554525) is (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)C[C@H](C#N)C2CC2)cc1.Cc1cnc(Nc2cnn(CCO)c2)nc1-c1ccc(C(=O)O)cc1.N#C[C@@H](N)C1CC1.
What is the InChIKey of (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is CVKJVBVPYBCKSZ-HBRITITKSA-N. The full InChI is InChI=1S/C23H24N6O2.C17H17N5O3.C5H8N2/c1-15-12-25-23(27-20-13-26-29(14-20)8-9-30)28-22(15)18-6-4-17(5-7-18)21(31)10-19(11-24)16-2-3-16;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;6-3-5(7)4-1-2-4/h4-7,12-14,16,19,30H,2-3,8-10H2,1H3,(H,25,27,28);2-5,8-10,23H,6-7H2,1H3,(H,24,25)(H,18,20,21);4-5H,1-2,7H2/t19-;;5-/m1.1/s1.
What are the key properties of (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid?
(2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 851.97 g/mol, XLogP of 5.84, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-cyclopropylacetonitrile;(2S)-2-cyclopropyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 167554525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).