7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C98H75F2I2N29O9S2 — CID 161020293

About 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 161020293) has the molecular formula C98H75F2I2N29O9S2 and a molecular weight of 2158.81 g/mol. Its IUPAC name is 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 161020293
• Molecular Formula: C98H75F2I2N29O9S2
• Molecular Weight: 2158.81 g/mol
• Exact Mass: 2157.38
• IUPAC Name: 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5cncnc54)c3C=O)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5cncnc54)c3CO)ncc2c1.Cc1ccc(S(=O)(=O)n2cc(C#N)c3cncnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cncnc32)cc1.Ic1c[nH]c2ncncc12.N#Cc1c[nH]c2ncncc12.c1ncc2cc[nH]c2n1
• InChI: InChI=1S/C26H23FN6O3.C26H19FN6O2.C14H10N4O2S.C13H10IN3O2S.C7H4N4.C6H4IN3.C6H5N3/c1-26(2,3)15-7-14-9-31-33(25(36)22(14)19(27)8-15)21-6-4-5-20(18(21)12-34)32-11-17(23(28)35)16-10-29-13-30-24(16)32;1-26(2,3)17-7-15-10-31-33(25(35)23(15)20(27)8-17)22-6-4-5-21(19(22)13-34)32-12-16(9-28)18-11-29-14-30-24(18)32;1-10-2-4-12(5-3-10)21(19,20)18-8-11(6-15)13-7-16-9-17-14(13)18;1-9-2-4-10(5-3-9)20(18,19)17-7-12(14)11-6-15-8-16-13(11)17;8-1-5-2-10-7-6(5)3-9-4-11-7;7-5-2-9-6-4(5)1-8-3-10-6;1-2-8-6-5(1)3-7-4-9-6/h4-11,13,34H,12H2,1-3H3,(H2,28,35);4-8,10-14H,1-3H3;2-5,7-9H,1H3;2-8H,1H3;2-4H,(H,9,10,11);1-3H,(H,8,9,10);1-4H,(H,7,8,9)
• InChIKey: TYGUNTWOULHCJK-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 537.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 11
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2158.81
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 161020293) is 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5cncnc54)c3C=O)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5cncnc54)c3CO)ncc2c1.Cc1ccc(S(=O)(=O)n2cc(C#N)c3cncnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cncnc32)cc1.Ic1c[nH]c2ncncc12.N#Cc1c[nH]c2ncncc12.c1ncc2cc[nH]c2n1.

What is the InChIKey of 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is TYGUNTWOULHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3.C26H19FN6O2.C14H10N4O2S.C13H10IN3O2S.C7H4N4.C6H4IN3.C6H5N3/c1-26(2,3)15-7-14-9-31-33(25(36)22(14)19(27)8-15)21-6-4-5-20(18(21)12-34)32-11-17(23(28)35)16-10-29-13-30-24(16)32;1-26(2,3)17-7-15-10-31-33(25(35)23(15)20(27)8-17)22-6-4-5-21(19(22)13-34)32-12-16(9-28)18-11-29-14-30-24(18)32;1-10-2-4-12(5-3-10)21(19,20)18-8-11(6-15)13-7-16-9-17-14(13)18;1-9-2-4-10(5-3-9)20(18,19)17-7-12(14)11-6-15-8-16-13(11)17;8-1-5-2-10-7-6(5)3-9-4-11-7;7-5-2-9-6-4(5)1-8-3-10-6;1-2-8-6-5(1)3-7-4-9-6/h4-11,13,34H,12H2,1-3H3,(H2,28,35);4-8,10-14H,1-3H3;2-5,7-9H,1H3;2-8H,1H3;2-4H,(H,9,10,11);1-3H,(H,8,9,10);1-4H,(H,7,8,9).

What are the key properties of 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 2158.81 g/mol, XLogP of 15.17, 11 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;7-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile;7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 161020293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).