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

C58H67ClN10O6S2 — CID 135175947

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

N-[[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propoxy]sulfanylpyrrolidine-2-carboxamide (PubChem CID 135175947) has the molecular formula C58H67ClN10O6S2 and a molecular weight of 1099.82 g/mol. Its IUPAC name is N-[[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propoxy]sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propoxy]sulfanylpyrrolidine-2-carboxamide
• PubChem CID: 135175947
• Molecular Formula: C58H67ClN10O6S2
• Molecular Weight: 1099.82 g/mol
• Exact Mass: 1098.44
• IUPAC Name: N-[[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propoxy]sulfanylpyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2SOC(C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCN2CCN(Cc3ccc(-c4cc5c(NCc6ccccc6Cl)ncnc5[nH]4)cc3)CC2)c1
• InChI: InChI=1S/C58H67ClN10O6S2/c1-39(2)58(68-36-46-10-4-6-11-47(46)57(68)71)75-77-69-20-8-13-51(69)56(70)61-34-45-19-18-43(53-40(3)64-38-76-53)31-52(45)74-30-29-73-28-27-72-26-25-66-21-23-67(24-22-66)35-41-14-16-42(17-15-41)50-32-48-54(62-37-63-55(48)65-50)60-33-44-9-5-7-12-49(44)59/h4-7,9-12,14-19,31-32,37-39,51,58H,8,13,20-30,33-36H2,1-3H3,(H,61,70)(H2,60,62,63,65)
• InChIKey: ZAWHIBNEKULYJX-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 162.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.82
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propoxy]sulfanylpyrrolidine-2-carboxamide (CID 135175947) is N-[[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propoxy]sulfanylpyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propoxy]sulfanylpyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2SOC(C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCN2CCN(Cc3ccc(-c4cc5c(NCc6ccccc6Cl)ncnc5[nH]4)cc3)CC2)c1.

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

The InChIKey is ZAWHIBNEKULYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H67ClN10O6S2/c1-39(2)58(68-36-46-10-4-6-11-47(46)57(68)71)75-77-69-20-8-13-51(69)56(70)61-34-45-19-18-43(53-40(3)64-38-76-53)31-52(45)74-30-29-73-28-27-72-26-25-66-21-23-67(24-22-66)35-41-14-16-42(17-15-41)50-32-48-54(62-37-63-55(48)65-50)60-33-44-9-5-7-12-49(44)59/h4-7,9-12,14-19,31-32,37-39,51,58H,8,13,20-30,33-36H2,1-3H3,(H,61,70)(H2,60,62,63,65).

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

N-[[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propoxy]sulfanylpyrrolidine-2-carboxamide has a molecular weight of 1099.82 g/mol, XLogP of 9.85, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-methyl-1-(3-oxo-1H-isoindol-2-yl)propoxy]sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135175947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).