5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C60H63F12N23O4 — CID 159922064

About 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 159922064) has the molecular formula C60H63F12N23O4 and a molecular weight of 1398.30 g/mol. Its IUPAC name is 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 159922064
• Molecular Formula: C60H63F12N23O4
• Molecular Weight: 1398.30 g/mol
• Exact Mass: 1397.52
• IUPAC Name: 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: C[C@@H](Nc1ccnc(-c2ccnc3[nH]ccc23)n1)C(=O)NCC(F)(F)F.C[C@@H](Nc1nc(-c2ccnc3[nH]ccc23)ncc1F)C(=O)NCC(F)(F)F.Cn1ccc2c(-c3ncc(F)c(N)n3)ccnc21.O=C(NCC(F)(F)F)[C@H](CO)Nc1nc(-c2ccnc3[nH]ccc23)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C16H14F4N6O2.C16H14F4N6O.C16H15F3N6O.C12H10FN5.5H2/c17-10-5-23-13(9-2-4-22-12-8(9)1-3-21-12)26-14(10)25-11(6-27)15(28)24-7-16(18,19)20;1-8(15(27)24-7-16(18,19)20)25-14-11(17)6-23-13(26-14)10-3-5-22-12-9(10)2-4-21-12;1-9(15(26)23-8-16(17,18)19)24-12-4-7-22-14(25-12)11-3-6-21-13-10(11)2-5-20-13;1-18-5-3-8-7(2-4-15-12(8)18)11-16-6-9(13)10(14)17-11;;;;;/h1-5,11,27H,6-7H2,(H,21,22)(H,24,28)(H,23,25,26);2-6,8H,7H2,1H3,(H,21,22)(H,24,27)(H,23,25,26);2-7,9H,8H2,1H3,(H,20,21)(H,23,26)(H,22,24,25);2-6H,1H3,(H2,14,16,17);5*1H/t11-;8-;9-;;;;;;/m011....../s1
• InChIKey: NYNKFDRWJAXDFU-TWIDHAFASA-N
• XLogP: 9.73
• TPSA: 376.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1398.30
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 159922064) is 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](Nc1ccnc(-c2ccnc3[nH]ccc23)n1)C(=O)NCC(F)(F)F.C[C@@H](Nc1nc(-c2ccnc3[nH]ccc23)ncc1F)C(=O)NCC(F)(F)F.Cn1ccc2c(-c3ncc(F)c(N)n3)ccnc21.O=C(NCC(F)(F)F)[C@H](CO)Nc1nc(-c2ccnc3[nH]ccc23)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is NYNKFDRWJAXDFU-TWIDHAFASA-N. The full InChI is InChI=1S/C16H14F4N6O2.C16H14F4N6O.C16H15F3N6O.C12H10FN5.5H2/c17-10-5-23-13(9-2-4-22-12-8(9)1-3-21-12)26-14(10)25-11(6-27)15(28)24-7-16(18,19)20;1-8(15(27)24-7-16(18,19)20)25-14-11(17)6-23-13(26-14)10-3-5-22-12-9(10)2-4-21-12;1-9(15(26)23-8-16(17,18)19)24-12-4-7-22-14(25-12)11-3-6-21-13-10(11)2-5-20-13;1-18-5-3-8-7(2-4-15-12(8)18)11-16-6-9(13)10(14)17-11;;;;;/h1-5,11,27H,6-7H2,(H,21,22)(H,24,28)(H,23,25,26);2-6,8H,7H2,1H3,(H,21,22)(H,24,27)(H,23,25,26);2-7,9H,8H2,1H3,(H,20,21)(H,23,26)(H,22,24,25);2-6H,1H3,(H2,14,16,17);5*1H/t11-;8-;9-;;;;;;/m011....../s1.

What are the key properties of 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 1398.30 g/mol, XLogP of 9.73, 17 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 159922064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).