4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

C49H57ClFN9O3 — CID 177212100

About 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (PubChem CID 177212100) has the molecular formula C49H57ClFN9O3 and a molecular weight of 874.51 g/mol. Its IUPAC name is 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
• PubChem CID: 177212100
• Molecular Formula: C49H57ClFN9O3
• Molecular Weight: 874.51 g/mol
• Exact Mass: 873.43
• IUPAC Name: 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
• SMILES: CN(Cc1cc(N2CCN(CC3CCN(Cc4ccc(-c5cn(C6CCCCC6)c6nc(Nc7cc(F)cc(Cl)c7)ncc56)cc4)CC3)CC2)ccc1C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C49H57ClFN9O3/c1-56(45-13-14-46(62)54-48(45)63)30-37-23-42(12-11-36(37)32-61)59-21-19-58(20-22-59)29-34-15-17-57(18-16-34)28-33-7-9-35(10-8-33)44-31-60(41-5-3-2-4-6-41)47-43(44)27-52-49(55-47)53-40-25-38(50)24-39(51)26-40/h7-12,23-27,31-32,34,41,45H,2-6,13-22,28-30H2,1H3,(H,52,53,55)(H,54,62,63)
• InChIKey: BJJIADHZLWFDND-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 118.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.51
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?

The IUPAC name of 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (CID 177212100) is 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.

What is the SMILES notation for 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?

The canonical SMILES for 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is CN(Cc1cc(N2CCN(CC3CCN(Cc4ccc(-c5cn(C6CCCCC6)c6nc(Nc7cc(F)cc(Cl)c7)ncc56)cc4)CC3)CC2)ccc1C=O)C1CCC(=O)NC1=O.

What is the InChIKey of 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?

The InChIKey is BJJIADHZLWFDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57ClFN9O3/c1-56(45-13-14-46(62)54-48(45)63)30-37-23-42(12-11-36(37)32-61)59-21-19-58(20-22-59)29-34-15-17-57(18-16-34)28-33-7-9-35(10-8-33)44-31-60(41-5-3-2-4-6-41)47-43(44)27-52-49(55-47)53-40-25-38(50)24-39(51)26-40/h7-12,23-27,31-32,34,41,45H,2-6,13-22,28-30H2,1H3,(H,52,53,55)(H,54,62,63).

What are the key properties of 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?

4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde has a molecular weight of 874.51 g/mol, XLogP of 8.22, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 177212100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).