(5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

C₇₅H₈₇F₁₂N₁₉O₆S — CID 159513942

About (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

(5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 159513942) has the molecular formula C₇₅H₈₇F₁₂N₁₉O₆S and a molecular weight of 1610.69 g/mol. Its IUPAC name is (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• PubChem CID: 159513942
• Molecular Formula: C₇₅H₈₇F₁₂N₁₉O₆S
• Molecular Weight: 1610.69 g/mol
• Exact Mass: 1609.66
• IUPAC Name: (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• SMILES: CC(C)(Nc1ccnc(-c2ccc3c(c2)OCO3)n1)C(=O)NCC(F)(F)F.CC(C)(Nc1ccnc(-c2ccc3ncccc3c2)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2ccc3nc(N)sc3c2)n1)C(=O)CCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2ccc3ncccc3c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H20F3N5O.C19H20F3N5OS.C19H18F3N5O.C17H17F3N4O3.6H2/c1-12(2)17(19(29)26-11-20(21,22)23)27-16-7-9-25-18(28-16)14-5-6-15-13(10-14)4-3-8-24-15;1-10(2)16(13(28)5-7-19(20,21)22)26-15-6-8-24-17(27-15)11-3-4-12-14(9-11)29-18(23)25-12;1-18(2,17(28)25-11-19(20,21)22)27-15-7-9-24-16(26-15)13-5-6-14-12(10-13)4-3-8-23-14;1-16(2,15(25)22-8-17(18,19)20)24-13-5-6-21-14(23-13)10-3-4-11-12(7-10)27-9-26-11;;;;;;/h3-10,12,17H,11H2,1-2H3,(H,26,29)(H,25,27,28);3-4,6,8-10,16H,5,7H2,1-2H3,(H2,23,25)(H,24,26,27);3-10H,11H2,1-2H3,(H,25,28)(H,24,26,27);3-7H,8-9H2,1-2H3,(H,22,25)(H,21,23,24);6*1H/t17-;16-;;;;;;;;/m11......../s1
• InChIKey: MAYDYMURFSLCML-PWZNVGBOSA-N
• XLogP: 16.27
• TPSA: 338.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1610.69
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The IUPAC name of (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 159513942) is (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

What is the SMILES notation for (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The canonical SMILES for (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is CC(C)(Nc1ccnc(-c2ccc3c(c2)OCO3)n1)C(=O)NCC(F)(F)F.CC(C)(Nc1ccnc(-c2ccc3ncccc3c2)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2ccc3nc(N)sc3c2)n1)C(=O)CCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2ccc3ncccc3c2)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The InChIKey is MAYDYMURFSLCML-PWZNVGBOSA-N. The full InChI is InChI=1S/C20H20F3N5O.C19H20F3N5OS.C19H18F3N5O.C17H17F3N4O3.6H2/c1-12(2)17(19(29)26-11-20(21,22)23)27-16-7-9-25-18(28-16)14-5-6-15-13(10-14)4-3-8-24-15;1-10(2)16(13(28)5-7-19(20,21)22)26-15-6-8-24-17(27-15)11-3-4-12-14(9-11)29-18(23)25-12;1-18(2,17(28)25-11-19(20,21)22)27-15-7-9-24-16(26-15)13-5-6-14-12(10-13)4-3-8-23-14;1-16(2,15(25)22-8-17(18,19)20)24-13-5-6-21-14(23-13)10-3-4-11-12(7-10)27-9-26-11;;;;;;/h3-10,12,17H,11H2,1-2H3,(H,26,29)(H,25,27,28);3-4,6,8-10,16H,5,7H2,1-2H3,(H2,23,25)(H,24,26,27);3-10H,11H2,1-2H3,(H,25,28)(H,24,26,27);3-7H,8-9H2,1-2H3,(H,22,25)(H,21,23,24);6*1H/t17-;16-;;;;;;;;/m11......../s1.

What are the key properties of (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

(5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 1610.69 g/mol, XLogP of 16.27, 23 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 159513942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159513942 — identifiers, structure, computed properties (public domain)

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