1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one

C47H69N7O12 — CID 158101029

IUPAC1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
SMILESC#CCCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C47H69N7O12/c1-2-3-5-10-38(55)12-8-19-58-23-27-62-31-34-65-30-26-61-22-17-40(57)13-9-20-59-24-28-63-32-33-64-29-25-60-21-16-39(56)11-6-4-7-18-54-46-43(45(48)50-36-51-46)44(53-54)37-14-15-42-41(35-37)52-47(49)66-42/h1,14-15,35-36H,3-13,16-34H2,(H2,49,52)(H2,48,50,51)
InChIKeyFPGHAZDKDLEQDB-UHFFFAOYSA-N
MW924.11 g/mol
LogP5.34
Rot. Bonds42

About 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one

1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one (PubChem CID 158101029) has the molecular formula C47H69N7O12 and a molecular weight of 924.11 g/mol. Its IUPAC name is 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one.

Molecular Properties

Compound Name1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
PubChem CID158101029
Molecular FormulaC47H69N7O12
Molecular Weight924.11 g/mol
Exact Mass923.50
IUPAC Name1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
SMILESC#CCCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIInChI=1S/C47H69N7O12/c1-2-3-5-10-38(55)12-8-19-58-23-27-62-31-34-65-30-26-61-22-17-40(57)13-9-20-59-24-28-63-32-33-64-29-25-60-21-16-39(56)11-6-4-7-18-54-46-43(45(48)50-36-51-46)44(53-54)37-14-15-42-41(35-37)52-47(49)66-42/h1,14-15,35-36H,3-13,16-34H2,(H2,49,52)(H2,48,50,51)
InChIKeyFPGHAZDKDLEQDB-UHFFFAOYSA-N
XLogP5.34
TPSA246.72 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.11
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one?
The IUPAC name of 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one (CID 158101029) is 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one.
What is the SMILES notation for 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one?
The canonical SMILES for 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one is C#CCCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCOCCOCCOCCOCCC(=O)CCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.
What is the InChIKey of 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one?
The InChIKey is FPGHAZDKDLEQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69N7O12/c1-2-3-5-10-38(55)12-8-19-58-23-27-62-31-34-65-30-26-61-22-17-40(57)13-9-20-59-24-28-63-32-33-64-29-25-60-21-16-39(56)11-6-4-7-18-54-46-43(45(48)50-36-51-46)44(53-54)37-14-15-42-41(35-37)52-47(49)66-42/h1,14-15,35-36H,3-13,16-34H2,(H2,49,52)(H2,48,50,51).
What are the key properties of 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one?
1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one has a molecular weight of 924.11 g/mol, XLogP of 5.34, 42 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one is sourced from PubChem (CID 158101029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).