2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine

C45H40N8O4S — CID 159463970

About 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine

2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine (PubChem CID 159463970) has the molecular formula C45H40N8O4S and a molecular weight of 788.93 g/mol. Its IUPAC name is 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine.

Molecular Properties

• Compound Name: 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine
• PubChem CID: 159463970
• Molecular Formula: C45H40N8O4S
• Molecular Weight: 788.93 g/mol
• Exact Mass: 788.29
• IUPAC Name: 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine
• SMILES: CCc1cc(-c2ncnc3[nH]ccc23)ccc1CN.CCc1cc(-c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)ccc1CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C30H24N4O4S.C15H16N4/c1-3-20-16-21(10-11-22(20)17-33-29(35)24-6-4-5-7-25(24)30(33)36)27-26-14-15-34(28(26)32-18-31-27)39(37,38)23-12-8-19(2)9-13-23;1-2-10-7-11(3-4-12(10)8-16)14-13-5-6-17-15(13)19-9-18-14/h4-16,18H,3,17H2,1-2H3;3-7,9H,2,8,16H2,1H3,(H,17,18,19)
• InChIKey: LUYFFSUFSYOYFB-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 169.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.93
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine?

The IUPAC name of 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine (CID 159463970) is 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine.

What is the SMILES notation for 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine?

The canonical SMILES for 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine is CCc1cc(-c2ncnc3[nH]ccc23)ccc1CN.CCc1cc(-c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)ccc1CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine?

The InChIKey is LUYFFSUFSYOYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4S.C15H16N4/c1-3-20-16-21(10-11-22(20)17-33-29(35)24-6-4-5-7-25(24)30(33)36)27-26-14-15-34(28(26)32-18-31-27)39(37,38)23-12-8-19(2)9-13-23;1-2-10-7-11(3-4-12(10)8-16)14-13-5-6-17-15(13)19-9-18-14/h4-16,18H,3,17H2,1-2H3;3-7,9H,2,8,16H2,1H3,(H,17,18,19).

What are the key properties of 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine?

2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine has a molecular weight of 788.93 g/mol, XLogP of 7.65, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethyl-4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]isoindole-1,3-dione;[2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanamine is sourced from PubChem (CID 159463970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).