(2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide

C42H49ClF6N14O2 — CID 159797483

About (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide

(2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide (PubChem CID 159797483) has the molecular formula C42H49ClF6N14O2 and a molecular weight of 931.39 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide
• PubChem CID: 159797483
• Molecular Formula: C42H49ClF6N14O2
• Molecular Weight: 931.39 g/mol
• Exact Mass: 930.38
• IUPAC Name: (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide
• SMILES: CC(C)[C@H](N)C(N)=O.Cc1cc(C)n(-c2nc(Cl)cc(Nc3cccc(C(F)(F)F)c3)n2)n1.Cc1cc(C)n(-c2nc(Nc3cccc(C(F)(F)F)c3)cc(N[C@H](C(N)=O)C(C)C)n2)n1
• InChI: InChI=1S/C21H24F3N7O.C16H13ClF3N5.C5H12N2O/c1-11(2)18(19(25)32)27-17-10-16(26-15-7-5-6-14(9-15)21(22,23)24)28-20(29-17)31-13(4)8-12(3)30-31;1-9-6-10(2)25(24-9)15-22-13(17)8-14(23-15)21-12-5-3-4-11(7-12)16(18,19)20;1-3(2)4(6)5(7)8/h5-11,18H,1-4H3,(H2,25,32)(H2,26,27,28,29);3-8H,1-2H3,(H,21,22,23);3-4H,6H2,1-2H3,(H2,7,8)/t18-;;4-/m0.0/s1
• InChIKey: NJIXHVYOTVPIBB-HYFGJOOTSA-N
• XLogP: 8.11
• TPSA: 235.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.39
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide?

The IUPAC name of (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide (CID 159797483) is (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide?

The canonical SMILES for (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide is CC(C)[C@H](N)C(N)=O.Cc1cc(C)n(-c2nc(Cl)cc(Nc3cccc(C(F)(F)F)c3)n2)n1.Cc1cc(C)n(-c2nc(Nc3cccc(C(F)(F)F)c3)cc(N[C@H](C(N)=O)C(C)C)n2)n1.

What is the InChIKey of (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide?

The InChIKey is NJIXHVYOTVPIBB-HYFGJOOTSA-N. The full InChI is InChI=1S/C21H24F3N7O.C16H13ClF3N5.C5H12N2O/c1-11(2)18(19(25)32)27-17-10-16(26-15-7-5-6-14(9-15)21(22,23)24)28-20(29-17)31-13(4)8-12(3)30-31;1-9-6-10(2)25(24-9)15-22-13(17)8-14(23-15)21-12-5-3-4-11(7-12)16(18,19)20;1-3(2)4(6)5(7)8/h5-11,18H,1-4H3,(H2,25,32)(H2,26,27,28,29);3-8H,1-2H3,(H,21,22,23);3-4H,6H2,1-2H3,(H2,7,8)/t18-;;4-/m0.0/s1.

What are the key properties of (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide?

(2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide has a molecular weight of 931.39 g/mol, XLogP of 8.11, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methylbutanamide;6-chloro-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;(2S)-2-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 159797483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).