(2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile

C45H49N13O3 — CID 167542457

IUPAC(2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
SMILESCC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C)cc1.CC[C@H](N)C#N.Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24N6O.C18H17N5O2.C4H8N2/c1-3-16(11-24)10-21(30)17-4-6-18(7-5-17)22-15(2)12-25-23(28-22)27-19-13-26-29(14-19)20-8-9-20;1-11-8-19-18(21-14-9-20-23(10-14)15-6-7-15)22-16(11)12-2-4-13(5-3-12)17(24)25;1-2-4(6)3-5/h4-7,12-14,16,20H,3,8-10H2,1-2H3,(H,25,27,28);2-5,8-10,15H,6-7H2,1H3,(H,24,25)(H,19,21,22);4H,2,6H2,1H3/t16-;;4-/m1.0/s1
InChIKeyBJGMRPPTJGGFTP-RMIFCMTKSA-N
MW819.98 g/mol
LogP8.52
Rot. Bonds14

About (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile

(2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile (PubChem CID 167542457) has the molecular formula C45H49N13O3 and a molecular weight of 819.98 g/mol. Its IUPAC name is (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
PubChem CID167542457
Molecular FormulaC45H49N13O3
Molecular Weight819.98 g/mol
Exact Mass819.41
IUPAC Name(2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
SMILESCC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C)cc1.CC[C@H](N)C#N.Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24N6O.C18H17N5O2.C4H8N2/c1-3-16(11-24)10-21(30)17-4-6-18(7-5-17)22-15(2)12-25-23(28-22)27-19-13-26-29(14-19)20-8-9-20;1-11-8-19-18(21-14-9-20-23(10-14)15-6-7-15)22-16(11)12-2-4-13(5-3-12)17(24)25;1-2-4(6)3-5/h4-7,12-14,16,20H,3,8-10H2,1-2H3,(H,25,27,28);2-5,8-10,15H,6-7H2,1H3,(H,24,25)(H,19,21,22);4H,2,6H2,1H3/t16-;;4-/m1.0/s1
InChIKeyBJGMRPPTJGGFTP-RMIFCMTKSA-N
XLogP8.52
TPSA239.23 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.98
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile with MolForge

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Related Compounds

4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
US11352340, Example 35
CID 129315799
4-[1-(4-Methyl-6-pyrimidin-5-yl-3-pyridinyl)triazol-4-yl]benzoic acid
CID 172440170
4-[2-[(1-Cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid
CID 147007635
4-[2-[[1-[1-(1-Fluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 149655211
4-[2-[[1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
CID 149975013
4-[5-Fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150168061
4-[2-[[1-[1-(2,2-Difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 150461761
4-[2-[[1-[1-(2,2-Dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid
CID 150635596
4-[2-[[1-(3,3-Difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 150683360
4-[2-[(1-Cyclopropylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
CID 151615569
4-[2-[[1-(Oxan-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
CID 151617301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile?
The IUPAC name of (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile (CID 167542457) is (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile.
What is the SMILES notation for (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile?
The canonical SMILES for (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile is CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C)cc1.CC[C@H](N)C#N.Cc1cnc(Nc2cnn(C3CC3)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile?
The InChIKey is BJGMRPPTJGGFTP-RMIFCMTKSA-N. The full InChI is InChI=1S/C23H24N6O.C18H17N5O2.C4H8N2/c1-3-16(11-24)10-21(30)17-4-6-18(7-5-17)22-15(2)12-25-23(28-22)27-19-13-26-29(14-19)20-8-9-20;1-11-8-19-18(21-14-9-20-23(10-14)15-6-7-15)22-16(11)12-2-4-13(5-3-12)17(24)25;1-2-4(6)3-5/h4-7,12-14,16,20H,3,8-10H2,1-2H3,(H,25,27,28);2-5,8-10,15H,6-7H2,1H3,(H,24,25)(H,19,21,22);4H,2,6H2,1H3/t16-;;4-/m1.0/s1.
What are the key properties of (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile?
(2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile has a molecular weight of 819.98 g/mol, XLogP of 8.52, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanenitrile;4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoic acid;(2R)-4-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile is sourced from PubChem (CID 167542457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).