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

C52H64ClFN8O3 — CID 177212245

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

2-[6-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide (PubChem CID 177212245) has the molecular formula C52H64ClFN8O3 and a molecular weight of 903.59 g/mol. Its IUPAC name is 2-[6-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide.

Molecular Properties

• Compound Name: 2-[6-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
• PubChem CID: 177212245
• Molecular Formula: C52H64ClFN8O3
• Molecular Weight: 903.59 g/mol
• Exact Mass: 902.48
• IUPAC Name: 2-[6-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
• SMILES: C=CCCC(C(=O)NC)N1Cc2cc(CCCOCCCCCN3CCN(Cc4ccc(-c5cn(C6CCCCC6)c6nc(Nc7cc(F)cc(Cl)c7)ncc56)cc4)CC3)ccc2C1=O
• InChI: InChI=1S/C52H64ClFN8O3/c1-3-4-15-48(50(63)55-2)62-35-40-29-37(18-21-45(40)51(62)64)12-11-28-65-27-10-6-9-22-59-23-25-60(26-24-59)34-38-16-19-39(20-17-38)47-36-61(44-13-7-5-8-14-44)49-46(47)33-56-52(58-49)57-43-31-41(53)30-42(54)32-43/h3,16-21,29-33,36,44,48H,1,4-15,22-28,34-35H2,2H3,(H,55,63)(H,56,57,58)
• InChIKey: ZROAYEPAAWEGAJ-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.59
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide (CID 177212245) is 2-[6-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide.

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

The canonical SMILES for 2-[6-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide is C=CCCC(C(=O)NC)N1Cc2cc(CCCOCCCCCN3CCN(Cc4ccc(-c5cn(C6CCCCC6)c6nc(Nc7cc(F)cc(Cl)c7)ncc56)cc4)CC3)ccc2C1=O.

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

The InChIKey is ZROAYEPAAWEGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64ClFN8O3/c1-3-4-15-48(50(63)55-2)62-35-40-29-37(18-21-45(40)51(62)64)12-11-28-65-27-10-6-9-22-59-23-25-60(26-24-59)34-38-16-19-39(20-17-38)47-36-61(44-13-7-5-8-14-44)49-46(47)33-56-52(58-49)57-43-31-41(53)30-42(54)32-43/h3,16-21,29-33,36,44,48H,1,4-15,22-28,34-35H2,2H3,(H,55,63)(H,56,57,58).

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

2-[6-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide has a molecular weight of 903.59 g/mol, XLogP of 10.11, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[5-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]pentoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide is sourced from PubChem (CID 177212245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).