(2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C57H63ClN10O6S — CID 156905982

About (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 156905982) has the molecular formula C57H63ClN10O6S and a molecular weight of 1051.71 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 156905982
• Molecular Formula: C57H63ClN10O6S
• Molecular Weight: 1051.71 g/mol
• Exact Mass: 1050.43
• IUPAC Name: (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCN2CCN(Cc3ccc(-c4cc5c(NCc6ccccc6Cl)ncnc5[nH]4)cc3)CC2)c1
• InChI: InChI=1S/C57H63ClN10O6S/c1-36(2)51(68-32-43-9-4-6-10-45(43)56(68)71)57(72)67-33-44(69)27-49(67)55(70)60-30-42-17-16-40(52-37(3)63-35-75-52)26-50(42)74-25-24-73-23-22-65-18-20-66(21-19-65)31-38-12-14-39(15-13-38)48-28-46-53(61-34-62-54(46)64-48)59-29-41-8-5-7-11-47(41)58/h4-17,26,28,34-36,44,49,51,69H,18-25,27,29-33H2,1-3H3,(H,60,70)(H2,59,61,62,64)/t44-,49+,51+/m1/s1
• InChIKey: ICQRYYKMWHGOIK-PMMCNPHASA-N
• XLogP: 7.79
• TPSA: 181.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.71
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 156905982) is (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCN2CCN(Cc3ccc(-c4cc5c(NCc6ccccc6Cl)ncnc5[nH]4)cc3)CC2)c1.

What is the InChIKey of (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ICQRYYKMWHGOIK-PMMCNPHASA-N. The full InChI is InChI=1S/C57H63ClN10O6S/c1-36(2)51(68-32-43-9-4-6-10-45(43)56(68)71)57(72)67-33-44(69)27-49(67)55(70)60-30-42-17-16-40(52-37(3)63-35-75-52)26-50(42)74-25-24-73-23-22-65-18-20-66(21-19-65)31-38-12-14-39(15-13-38)48-28-46-53(61-34-62-54(46)64-48)59-29-41-8-5-7-11-47(41)58/h4-17,26,28,34-36,44,49,51,69H,18-25,27,29-33H2,1-3H3,(H,60,70)(H2,59,61,62,64)/t44-,49+,51+/m1/s1.

What are the key properties of (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1051.71 g/mol, XLogP of 7.79, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156905982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).