5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C72H64F14N34O9 — CID 158567609

About 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide

5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 158567609) has the molecular formula C72H64F14N34O9 and a molecular weight of 1815.50 g/mol. Its IUPAC name is 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 158567609
• Molecular Formula: C72H64F14N34O9
• Molecular Weight: 1815.50 g/mol
• Exact Mass: 1814.54
• IUPAC Name: 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: COC[C@H](Nc1ccnc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)ccc1[N+](=O)[O-])C(=O)NCC(F)(F)F.Nc1nc(-c2c[nH]c3ncncc23)ncc1F.O=C(NCC(F)(F)F)[C@H](CO)Nc1ccnc(-c2c[nH]c3ncncc23)n1.O=C(NCC(F)(F)F)[C@H](CO)Nc1nc(-c2c[nH]c3ncncc23)ncc1F
• InChI: InChI=1S/C16H14F3N7O3.C16H16F3N7O2.C15H13F4N7O2.C15H14F3N7O2.C10H7FN6/c1-8(15(27)22-6-16(17,18)19)24-14-12(26(28)29)3-2-11(25-14)9-5-21-13-10(9)4-20-7-23-13;1-28-6-11(15(27)23-7-16(17,18)19)25-12-2-3-21-14(26-12)10-5-22-13-9(10)4-20-8-24-13;16-9-3-22-12(8-2-21-11-7(8)1-20-6-24-11)26-13(9)25-10(4-27)14(28)23-5-15(17,18)19;16-15(17,18)6-22-14(27)10(5-26)24-11-1-2-20-13(25-11)9-4-21-12-8(9)3-19-7-23-12;11-7-3-15-10(17-8(7)12)6-2-14-9-5(6)1-13-4-16-9/h2-5,7-8H,6H2,1H3,(H,22,27)(H,24,25)(H,20,21,23);2-5,8,11H,6-7H2,1H3,(H,23,27)(H,20,22,24)(H,21,25,26);1-3,6,10,27H,4-5H2,(H,23,28)(H,20,21,24)(H,22,25,26);1-4,7,10,26H,5-6H2,(H,22,27)(H,19,21,23)(H,20,24,25);1-4H,(H2,12,15,17)(H,13,14,16)/t8-;11-;2*10-;/m0000./s1
• InChIKey: HRRGOTTYOYHINR-BCDFWXJXSA-N
• XLogP: 6.93
• TPSA: 607.23 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1815.50
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 158567609) is 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is COC[C@H](Nc1ccnc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)ccc1[N+](=O)[O-])C(=O)NCC(F)(F)F.Nc1nc(-c2c[nH]c3ncncc23)ncc1F.O=C(NCC(F)(F)F)[C@H](CO)Nc1ccnc(-c2c[nH]c3ncncc23)n1.O=C(NCC(F)(F)F)[C@H](CO)Nc1nc(-c2c[nH]c3ncncc23)ncc1F.

What is the InChIKey of 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is HRRGOTTYOYHINR-BCDFWXJXSA-N. The full InChI is InChI=1S/C16H14F3N7O3.C16H16F3N7O2.C15H13F4N7O2.C15H14F3N7O2.C10H7FN6/c1-8(15(27)22-6-16(17,18)19)24-14-12(26(28)29)3-2-11(25-14)9-5-21-13-10(9)4-20-7-23-13;1-28-6-11(15(27)23-7-16(17,18)19)25-12-2-3-21-14(26-12)10-5-22-13-9(10)4-20-8-24-13;16-9-3-22-12(8-2-21-11-7(8)1-20-6-24-11)26-13(9)25-10(4-27)14(28)23-5-15(17,18)19;16-15(17,18)6-22-14(27)10(5-26)24-11-1-2-20-13(25-11)9-4-21-12-8(9)3-19-7-23-12;11-7-3-15-10(17-8(7)12)6-2-14-9-5(6)1-13-4-16-9/h2-5,7-8H,6H2,1H3,(H,22,27)(H,24,25)(H,20,21,23);2-5,8,11H,6-7H2,1H3,(H,23,27)(H,20,22,24)(H,21,25,26);1-3,6,10,27H,4-5H2,(H,23,28)(H,20,21,24)(H,22,25,26);1-4,7,10,26H,5-6H2,(H,22,27)(H,19,21,23)(H,20,24,25);1-4H,(H2,12,15,17)(H,13,14,16)/t8-;11-;2*10-;/m0000./s1.

What are the key properties of 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 1815.50 g/mol, XLogP of 6.93, 26 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2S)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-hydroxy-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-hydroxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[3-nitro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 158567609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).