methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C43H59N9O7S — CID 126718872

About methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 126718872) has the molecular formula C43H59N9O7S and a molecular weight of 846.07 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• PubChem CID: 126718872
• Molecular Formula: C43H59N9O7S
• Molecular Weight: 846.07 g/mol
• Exact Mass: 845.43
• IUPAC Name: methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• SMILES: COC(=O)CCC(C(N)=O)N1Cc2c(CCCOCCN3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)C(C)(C)C)CC3)cccc2C1=O
• InChI: InChI=1S/C43H59N9O7S/c1-28-29(2)48-49-40(28)47-41-32-24-37(60(56)43(3,4)5)36(25-34(32)45-27-46-41)59-22-9-15-50-16-18-51(19-17-50)20-23-58-21-8-11-30-10-7-12-31-33(30)26-52(42(31)55)35(39(44)54)13-14-38(53)57-6/h7,10,12,24-25,27,35H,8-9,11,13-23,26H2,1-6H3,(H2,44,54)(H2,45,46,47,48,49)
• InChIKey: UKLKYJOFPYLIKE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 198.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.07
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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 methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The IUPAC name of methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 126718872) is methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

What is the SMILES notation for methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The canonical SMILES for methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1Cc2c(CCCOCCN3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)C(C)(C)C)CC3)cccc2C1=O.

What is the InChIKey of methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The InChIKey is UKLKYJOFPYLIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N9O7S/c1-28-29(2)48-49-40(28)47-41-32-24-37(60(56)43(3,4)5)36(25-34(32)45-27-46-41)59-22-9-15-50-16-18-51(19-17-50)20-23-58-21-8-11-30-10-7-12-31-33(30)26-52(42(31)55)35(39(44)54)13-14-38(53)57-6/h7,10,12,24-25,27,35H,8-9,11,13-23,26H2,1-6H3,(H2,44,54)(H2,45,46,47,48,49).

What are the key properties of methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 846.07 g/mol, XLogP of 4.42, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-4-[7-[3-[2-[4-[3-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 126718872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).