N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C104H97F12N39O3 — CID 158068041

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 158068041) has the molecular formula C104H97F12N39O3 and a molecular weight of 2169.17 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 158068041
• Molecular Formula: C104H97F12N39O3
• Molecular Weight: 2169.17 g/mol
• Exact Mass: 2167.84
• IUPAC Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.CC[C@@](C)(Nc1nc(-c2c[nH]c3ncncc23)ncc1F)C(=O)NCC(F)(F)F.C[C@@H](Nc1ccnc(-c2c[nH]c3ncncc23)n1)c1ccc(F)cc1.C[C@H](Nc1ccnc(-c2c[nH]c3ncncc23)n1)c1ccc(F)cc1.C[C@H](c1ccccc1)N(C)c1ccnc(-c2c[nH]c3ncncc23)n1.O=C(CCNc1ccnc(-c2c[nH]c3ncncc23)n1)NCC(F)(F)F
• InChI: InChI=1S/C19H18N6.2C18H15FN6.C17H17F4N7O.C17H18F3N7O.C15H14F3N7O/c1-13(14-6-4-3-5-7-14)25(2)17-8-9-21-19(24-17)16-11-22-18-15(16)10-20-12-23-18;2*1-11(12-2-4-13(19)5-3-12)24-16-6-7-21-18(25-16)15-9-22-17-14(15)8-20-10-23-17;1-3-16(2,15(29)25-7-17(19,20)21)28-14-11(18)6-24-13(27-14)10-5-23-12-9(10)4-22-8-26-12;1-3-16(2,15(28)24-8-17(18,19)20)27-12-4-5-22-14(26-12)11-7-23-13-10(11)6-21-9-25-13;16-15(17,18)7-23-12(26)2-4-20-11-1-3-21-14(25-11)10-6-22-13-9(10)5-19-8-24-13/h3-13H,1-2H3,(H,20,22,23);2*2-11H,1H3,(H,20,22,23)(H,21,24,25);4-6,8H,3,7H2,1-2H3,(H,25,29)(H,22,23,26)(H,24,27,28);4-7,9H,3,8H2,1-2H3,(H,24,28)(H,21,23,25)(H,22,26,27);1,3,5-6,8H,2,4,7H2,(H,23,26)(H,19,22,24)(H,20,21,25)/t13-;2*11-;2*16-;/m11011./s1
• InChIKey: FLMBALFSJJTVFI-SIOWPJJWSA-N
• XLogP: 18.45
• TPSA: 554.79 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2169.17
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 158068041) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[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 N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.CC[C@@](C)(Nc1nc(-c2c[nH]c3ncncc23)ncc1F)C(=O)NCC(F)(F)F.C[C@@H](Nc1ccnc(-c2c[nH]c3ncncc23)n1)c1ccc(F)cc1.C[C@H](Nc1ccnc(-c2c[nH]c3ncncc23)n1)c1ccc(F)cc1.C[C@H](c1ccccc1)N(C)c1ccnc(-c2c[nH]c3ncncc23)n1.O=C(CCNc1ccnc(-c2c[nH]c3ncncc23)n1)NCC(F)(F)F.

What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is FLMBALFSJJTVFI-SIOWPJJWSA-N. The full InChI is InChI=1S/C19H18N6.2C18H15FN6.C17H17F4N7O.C17H18F3N7O.C15H14F3N7O/c1-13(14-6-4-3-5-7-14)25(2)17-8-9-21-19(24-17)16-11-22-18-15(16)10-20-12-23-18;2*1-11(12-2-4-13(19)5-3-12)24-16-6-7-21-18(25-16)15-9-22-17-14(15)8-20-10-23-17;1-3-16(2,15(29)25-7-17(19,20)21)28-14-11(18)6-24-13(27-14)10-5-23-12-9(10)4-22-8-26-12;1-3-16(2,15(28)24-8-17(18,19)20)27-12-4-5-22-14(26-12)11-7-23-13-10(11)6-21-9-25-13;16-15(17,18)7-23-12(26)2-4-20-11-1-3-21-14(25-11)10-6-22-13-9(10)5-19-8-24-13/h3-13H,1-2H3,(H,20,22,23);2*2-11H,1H3,(H,20,22,23)(H,21,24,25);4-6,8H,3,7H2,1-2H3,(H,25,29)(H,22,23,26)(H,24,27,28);4-7,9H,3,8H2,1-2H3,(H,24,28)(H,21,23,25)(H,22,26,27);1,3,5-6,8H,2,4,7H2,(H,23,26)(H,19,22,24)(H,20,21,25)/t13-;2*11-;2*16-;/m11011./s1.

What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 2169.17 g/mol, XLogP of 18.45, 30 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 158068041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).