5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

C46H52ClFN10O3 — CID 177212308

About 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (PubChem CID 177212308) has the molecular formula C46H52ClFN10O3 and a molecular weight of 847.44 g/mol. Its IUPAC name is 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• PubChem CID: 177212308
• Molecular Formula: C46H52ClFN10O3
• Molecular Weight: 847.44 g/mol
• Exact Mass: 846.39
• IUPAC Name: 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• SMILES: O=C1CCC(NC(=O)c2ccc(N3CCN(CC4CCN(Cc5ccc(-c6cn(C7CCCCC7)c7nc(Nc8cc(F)cc(Cl)c8)ncc67)cc5)CC4)CC3)cn2)C(=O)N1
• InChI: InChI=1S/C46H52ClFN10O3/c47-33-22-34(48)24-35(23-33)51-46-50-26-38-39(29-58(43(38)54-46)36-4-2-1-3-5-36)32-8-6-30(7-9-32)27-55-16-14-31(15-17-55)28-56-18-20-57(21-19-56)37-10-11-40(49-25-37)44(60)52-41-12-13-42(59)53-45(41)61/h6-11,22-26,29,31,36,41H,1-5,12-21,27-28H2,(H,52,60)(H,50,51,54)(H,53,59,61)
• InChIKey: GRUQAFKBRWKMMA-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.44
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (CID 177212308) is 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is O=C1CCC(NC(=O)c2ccc(N3CCN(CC4CCN(Cc5ccc(-c6cn(C7CCCCC7)c7nc(Nc8cc(F)cc(Cl)c8)ncc67)cc5)CC4)CC3)cn2)C(=O)N1.

What is the InChIKey of 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The InChIKey is GRUQAFKBRWKMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52ClFN10O3/c47-33-22-34(48)24-35(23-33)51-46-50-26-38-39(29-58(43(38)54-46)36-4-2-1-3-5-36)32-8-6-30(7-9-32)27-55-16-14-31(15-17-55)28-56-18-20-57(21-19-56)37-10-11-40(49-25-37)44(60)52-41-12-13-42(59)53-45(41)61/h6-11,22-26,29,31,36,41H,1-5,12-21,27-28H2,(H,52,60)(H,50,51,54)(H,53,59,61).

What are the key properties of 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide has a molecular weight of 847.44 g/mol, XLogP of 7.10, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 177212308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).