2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C25H25N5O5 — CID 168901772

IUPAC2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(OCCCC#Cc2cn3cc(-c4ccccc4O)nc3nc2N)no1
InChIInChI=1S/C25H25N5O5/c1-15(2)22(24(32)33)20-12-21(29-35-20)34-11-7-3-4-8-16-13-30-14-18(27-25(30)28-23(16)26)17-9-5-6-10-19(17)31/h5-6,9-10,12-15,22,31H,3,7,11H2,1-2H3,(H,32,33)(H2,26,27,28)
InChIKeyFSNUJKNNPXLMKU-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.71
Rot. Bonds8

About 2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 168901772) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
PubChem CID168901772
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)c1cc(OCCCC#Cc2cn3cc(-c4ccccc4O)nc3nc2N)no1
InChIInChI=1S/C25H25N5O5/c1-15(2)22(24(32)33)20-12-21(29-35-20)34-11-7-3-4-8-16-13-30-14-18(27-25(30)28-23(16)26)17-9-5-6-10-19(17)31/h5-6,9-10,12-15,22,31H,3,7,11H2,1-2H3,(H,32,33)(H2,26,27,28)
InChIKeyFSNUJKNNPXLMKU-UHFFFAOYSA-N
XLogP3.71
TPSA149.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 168901772) is 2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(OCCCC#Cc2cn3cc(-c4ccccc4O)nc3nc2N)no1.
What is the InChIKey of 2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The InChIKey is FSNUJKNNPXLMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-15(2)22(24(32)33)20-12-21(29-35-20)34-11-7-3-4-8-16-13-30-14-18(27-25(30)28-23(16)26)17-9-5-6-10-19(17)31/h5-6,9-10,12-15,22,31H,3,7,11H2,1-2H3,(H,32,33)(H2,26,27,28).
What are the key properties of 2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 475.51 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[7-amino-2-(2-hydroxyphenyl)imidazo[1,2-a]pyrimidin-6-yl]pent-4-ynoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 168901772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).