(3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium

C69H50ClF5IN20O15S2+ — CID 157340940

About (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium

(3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium (PubChem CID 157340940) has the molecular formula C69H50ClF5IN20O15S2+ and a molecular weight of 1720.76 g/mol. Its IUPAC name is (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium.

Molecular Properties

• Compound Name: (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium
• PubChem CID: 157340940
• Molecular Formula: C69H50ClF5IN20O15S2+
• Molecular Weight: 1720.76 g/mol
• Exact Mass: 1719.19
• IUPAC Name: (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium
• SMILES: CCS(=O)(=O)Cl.CCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F.IC1=[C+]Nc2ncncc21.Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F.O=C(c1cccc([N+](=O)[O-])c1F)c1c[nH]c2ncncc12.O=Cc1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(C(O)c2c[nH]c3ncncc23)c1F
• InChI: InChI=1S/C15H13FN4O3S.C13H9FN4O3.C13H7FN4O3.C13H9FN4O.C7H4FNO3.C6H3IN3.C2H5ClO2S/c1-2-24(22,23)20-12-5-3-4-9(13(12)16)14(21)10-7-18-15-11(10)6-17-8-19-15;2*14-11-7(2-1-3-10(11)18(20)21)12(19)8-5-16-13-9(8)4-15-6-17-13;14-11-7(2-1-3-10(11)15)12(19)8-5-17-13-9(8)4-16-6-18-13;8-7-5(4-10)2-1-3-6(7)9(11)12;7-5-2-9-6-4(5)1-8-3-10-6;1-2-6(3,4)5/h3-8,20H,2H2,1H3,(H,17,18,19);1-6,12,19H,(H,15,16,17);1-6H,(H,15,16,17);1-6H,15H2,(H,16,17,18);1-4H;1,3H,(H,8,9,10);2H2,1H3/q;;;;;+1
• InChIKey: AXYRXTNHKDWFNL-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 528.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.76
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium?

The IUPAC name of (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium (CID 157340940) is (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium.

What is the SMILES notation for (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium?

The canonical SMILES for (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium is CCS(=O)(=O)Cl.CCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F.IC1=[C+]Nc2ncncc21.Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F.O=C(c1cccc([N+](=O)[O-])c1F)c1c[nH]c2ncncc12.O=Cc1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(C(O)c2c[nH]c3ncncc23)c1F.

What is the InChIKey of (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium?

The InChIKey is AXYRXTNHKDWFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3S.C13H9FN4O3.C13H7FN4O3.C13H9FN4O.C7H4FNO3.C6H3IN3.C2H5ClO2S/c1-2-24(22,23)20-12-5-3-4-9(13(12)16)14(21)10-7-18-15-11(10)6-17-8-19-15;2*14-11-7(2-1-3-10(11)18(20)21)12(19)8-5-16-13-9(8)4-15-6-17-13;14-11-7(2-1-3-10(11)15)12(19)8-5-17-13-9(8)4-16-6-18-13;8-7-5(4-10)2-1-3-6(7)9(11)12;7-5-2-9-6-4(5)1-8-3-10-6;1-2-6(3,4)5/h3-8,20H,2H2,1H3,(H,17,18,19);1-6,12,19H,(H,15,16,17);1-6H,(H,15,16,17);1-6H,15H2,(H,16,17,18);1-4H;1,3H,(H,8,9,10);2H2,1H3/q;;;;;+1;.

What are the key properties of (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium?

(3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium has a molecular weight of 1720.76 g/mol, XLogP of 11.88, 16 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2-fluorophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;ethanesulfonyl chloride;2-fluoro-3-nitrobenzaldehyde;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol;(2-fluoro-3-nitrophenyl)-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]ethanesulfonamide;5-iodo-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-ylium is sourced from PubChem (CID 157340940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).