1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one

C40H56N8O10 — CID 157346664

IUPAC1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
SMILESNCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCc1ccc(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc1
InChIInChI=1S/C40H56N8O10/c41-10-12-51-14-16-53-18-20-55-22-24-57-26-25-56-23-21-54-19-17-52-15-13-50-11-9-33(49)7-5-30-1-3-31(4-2-30)28-48-39-36(38(42)44-29-45-39)37(47-48)32-6-8-35-34(27-32)46-40(43)58-35/h1-4,6,8,27,29H,5,7,9-26,28,41H2,(H2,43,46)(H2,42,44,45)
InChIKeyBHAYNHYFJDXQLF-UHFFFAOYSA-N
MW808.93 g/mol
LogP2.83
Rot. Bonds32

About 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one

1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one (PubChem CID 157346664) has the molecular formula C40H56N8O10 and a molecular weight of 808.93 g/mol. Its IUPAC name is 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one.

Molecular Properties

Compound Name1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
PubChem CID157346664
Molecular FormulaC40H56N8O10
Molecular Weight808.93 g/mol
Exact Mass808.41
IUPAC Name1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
SMILESNCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCc1ccc(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc1
InChIInChI=1S/C40H56N8O10/c41-10-12-51-14-16-53-18-20-55-22-24-57-26-25-56-23-21-54-19-17-52-15-13-50-11-9-33(49)7-5-30-1-3-31(4-2-30)28-48-39-36(38(42)44-29-45-39)37(47-48)32-6-8-35-34(27-32)46-40(43)58-35/h1-4,6,8,27,29H,5,7,9-26,28,41H2,(H2,43,46)(H2,42,44,45)
InChIKeyBHAYNHYFJDXQLF-UHFFFAOYSA-N
XLogP2.83
TPSA238.60 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.93
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one?
The IUPAC name of 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one (CID 157346664) is 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one.
What is the SMILES notation for 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one?
The canonical SMILES for 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one is NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCc1ccc(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc1.
What is the InChIKey of 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one?
The InChIKey is BHAYNHYFJDXQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N8O10/c41-10-12-51-14-16-53-18-20-55-22-24-57-26-25-56-23-21-54-19-17-52-15-13-50-11-9-33(49)7-5-30-1-3-31(4-2-30)28-48-39-36(38(42)44-29-45-39)37(47-48)32-6-8-35-34(27-32)46-40(43)58-35/h1-4,6,8,27,29H,5,7,9-26,28,41H2,(H2,43,46)(H2,42,44,45).
What are the key properties of 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one?
1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one has a molecular weight of 808.93 g/mol, XLogP of 2.83, 32 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one is sourced from PubChem (CID 157346664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).