2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C50H60ClFN8O3 — CID 177212227

About 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 177212227) has the molecular formula C50H60ClFN8O3 and a molecular weight of 875.53 g/mol. Its IUPAC name is 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 177212227
• Molecular Formula: C50H60ClFN8O3
• Molecular Weight: 875.53 g/mol
• Exact Mass: 874.45
• IUPAC Name: 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1Cc2cc(CCCCCCCN3CCN(Cc4ccc(-c5cn(C6CCCCC6)c6nc(Nc7cc(F)cc(Cl)c7)ncc56)cc4)CC3)ccc2C1=O
• InChI: InChI=1S/C50H60ClFN8O3/c1-53-48(62)46(14-10-26-61)60-33-38-27-35(17-20-43(38)49(60)63)11-6-3-2-4-9-21-57-22-24-58(25-23-57)32-36-15-18-37(19-16-36)45-34-59(42-12-7-5-8-13-42)47-44(45)31-54-50(56-47)55-41-29-39(51)28-40(52)30-41/h15-20,26-31,34,42,46H,2-14,21-25,32-33H2,1H3,(H,53,62)(H,54,55,56)
• InChIKey: FXVDUJOIBCWZAK-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 115.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.53
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 177212227) is 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2cc(CCCCCCCN3CCN(Cc4ccc(-c5cn(C6CCCCC6)c6nc(Nc7cc(F)cc(Cl)c7)ncc56)cc4)CC3)ccc2C1=O.

What is the InChIKey of 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is FXVDUJOIBCWZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60ClFN8O3/c1-53-48(62)46(14-10-26-61)60-33-38-27-35(17-20-43(38)49(60)63)11-6-3-2-4-9-21-57-22-24-58(25-23-57)32-36-15-18-37(19-16-36)45-34-59(42-12-7-5-8-13-42)47-44(45)31-54-50(56-47)55-41-29-39(51)28-40(52)30-41/h15-20,26-31,34,42,46H,2-14,21-25,32-33H2,1H3,(H,53,62)(H,54,55,56).

What are the key properties of 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 875.53 g/mol, XLogP of 9.50, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[7-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]heptyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 177212227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).