N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide

C48H65N9O12 — CID 142467584

About N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide

N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide (PubChem CID 142467584) has the molecular formula C48H65N9O12 and a molecular weight of 960.10 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide
• PubChem CID: 142467584
• Molecular Formula: C48H65N9O12
• Molecular Weight: 960.10 g/mol
• Exact Mass: 959.48
• IUPAC Name: N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide
• SMILES: C#Cc1cccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCCn2nc(-c3cc4cc(O)ccc4[nH]3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C48H65N9O12/c1-2-36-6-5-7-37(32-36)48(61)52-14-19-65-23-27-69-31-29-67-25-21-63-17-11-43(60)51-13-18-64-22-26-68-30-28-66-24-20-62-16-10-42(59)50-12-3-4-15-57-47-44(46(49)53-35-54-47)45(56-57)41-34-38-33-39(58)8-9-40(38)55-41/h1,5-9,32-35,55,58H,3-4,10-31H2,(H,50,59)(H,51,60)(H,52,61)(H2,49,53,54)
• InChIKey: HDLUANZUQOSSHS-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 266.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.10
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide (CID 142467584) is N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide is C#Cc1cccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCCn2nc(-c3cc4cc(O)ccc4[nH]3)c3c(N)ncnc32)c1.

What is the InChIKey of N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide?

The InChIKey is HDLUANZUQOSSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65N9O12/c1-2-36-6-5-7-37(32-36)48(61)52-14-19-65-23-27-69-31-29-67-25-21-63-17-11-43(60)51-13-18-64-22-26-68-30-28-66-24-20-62-16-10-42(59)50-12-3-4-15-57-47-44(46(49)53-35-54-47)45(56-57)41-34-38-33-39(58)8-9-40(38)55-41/h1,5-9,32-35,55,58H,3-4,10-31H2,(H,50,59)(H,51,60)(H,52,61)(H2,49,53,54).

What are the key properties of N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide?

N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide has a molecular weight of 960.10 g/mol, XLogP of 2.60, 37 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethynylbenzamide is sourced from PubChem (CID 142467584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).