1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C84H83F12N33O9 — CID 158782225

About 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 158782225) has the molecular formula C84H83F12N33O9 and a molecular weight of 1926.79 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 158782225
• Molecular Formula: C84H83F12N33O9
• Molecular Weight: 1926.79 g/mol
• Exact Mass: 1925.69
• IUPAC Name: 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: CC(=O)N1[C@H](C)CN(c2cccc(-c3c[nH]c4ncncc34)n2)C[C@@H]1C.CCOC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncncc23)n1.C[C@H](Nc1cc(C(=O)O)nc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1cccc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1ccnc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C19H22N6O.C18H18F3N7O3.C16H14F3N7O3.C16H15F3N6O.C15H14F3N7O/c1-12-9-24(10-13(2)25(12)14(3)26)18-6-4-5-17(23-18)15-8-21-19-16(15)7-20-11-22-19;1-3-31-17(30)12-4-13(26-9(2)16(29)24-7-18(19,20)21)28-15(27-12)11-6-23-14-10(11)5-22-8-25-14;1-7(14(27)22-5-16(17,18)19)24-11-2-10(15(28)29)25-13(26-11)9-4-21-12-8(9)3-20-6-23-12;1-9(15(26)22-7-16(17,18)19)24-13-4-2-3-12(25-13)10-6-21-14-11(10)5-20-8-23-14;1-8(14(26)22-6-15(16,17)18)24-11-2-3-20-13(25-11)10-5-21-12-9(10)4-19-7-23-12/h4-8,11-13H,9-10H2,1-3H3,(H,20,21,22);4-6,8-9H,3,7H2,1-2H3,(H,24,29)(H,22,23,25)(H,26,27,28);2-4,6-7H,5H2,1H3,(H,22,27)(H,28,29)(H,20,21,23)(H,24,25,26);2-6,8-9H,7H2,1H3,(H,22,26)(H,24,25)(H,20,21,23);2-5,7-8H,6H2,1H3,(H,22,26)(H,19,21,23)(H,20,24,25)/t12-,13+;9-;7-;9-;8-/m.0000/s1
• InChIKey: IRFMLYWNUAPKGU-FWTAFPNASA-N
• XLogP: 10.52
• TPSA: 562.64 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1926.79
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 158782225) is 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is CC(=O)N1[C@H](C)CN(c2cccc(-c3c[nH]c4ncncc34)n2)C[C@@H]1C.CCOC(=O)c1cc(N[C@@H](C)C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncncc23)n1.C[C@H](Nc1cc(C(=O)O)nc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1cccc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1ccnc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.

What is the InChIKey of 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is IRFMLYWNUAPKGU-FWTAFPNASA-N. The full InChI is InChI=1S/C19H22N6O.C18H18F3N7O3.C16H14F3N7O3.C16H15F3N6O.C15H14F3N7O/c1-12-9-24(10-13(2)25(12)14(3)26)18-6-4-5-17(23-18)15-8-21-19-16(15)7-20-11-22-19;1-3-31-17(30)12-4-13(26-9(2)16(29)24-7-18(19,20)21)28-15(27-12)11-6-23-14-10(11)5-22-8-25-14;1-7(14(27)22-5-16(17,18)19)24-11-2-10(15(28)29)25-13(26-11)9-4-21-12-8(9)3-20-6-23-12;1-9(15(26)22-7-16(17,18)19)24-13-4-2-3-12(25-13)10-6-21-14-11(10)5-20-8-23-14;1-8(14(26)22-6-15(16,17)18)24-11-2-3-20-13(25-11)10-5-21-12-9(10)4-19-7-23-12/h4-8,11-13H,9-10H2,1-3H3,(H,20,21,22);4-6,8-9H,3,7H2,1-2H3,(H,24,29)(H,22,23,25)(H,26,27,28);2-4,6-7H,5H2,1H3,(H,22,27)(H,28,29)(H,20,21,23)(H,24,25,26);2-6,8-9H,7H2,1H3,(H,22,26)(H,24,25)(H,20,21,23);2-5,7-8H,6H2,1H3,(H,22,26)(H,19,21,23)(H,20,24,25)/t12-,13+;9-;7-;9-;8-/m.0000/s1.

What are the key properties of 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 1926.79 g/mol, XLogP of 10.52, 25 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,6R)-2,6-dimethyl-4-[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone;ethyl 6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylate;6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidine-4-carboxylic acid;(2S)-2-[[6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 158782225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).