[2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate

C24H28N6O4 — CID 152502827

IUPAC[2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate
SMILESCCCN1CN(CC(C)=O)C(=O)c2[nH]c(-c3cn[nH]c3C(COC(C)=O)c3ccccc3)nc21
InChIInChI=1S/C24H28N6O4/c1-4-10-29-14-30(12-15(2)31)24(33)21-23(29)27-22(26-21)18-11-25-28-20(18)19(13-34-16(3)32)17-8-6-5-7-9-17/h5-9,11,19H,4,10,12-14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyYDVIRKYXILVSCG-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.71
Rot. Bonds9

About [2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate

[2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate (PubChem CID 152502827) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is [2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate
PubChem CID152502827
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name[2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate
SMILESCCCN1CN(CC(C)=O)C(=O)c2[nH]c(-c3cn[nH]c3C(COC(C)=O)c3ccccc3)nc21
InChIInChI=1S/C24H28N6O4/c1-4-10-29-14-30(12-15(2)31)24(33)21-23(29)27-22(26-21)18-11-25-28-20(18)19(13-34-16(3)32)17-8-6-5-7-9-17/h5-9,11,19H,4,10,12-14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyYDVIRKYXILVSCG-UHFFFAOYSA-N
XLogP2.71
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate?
The IUPAC name of [2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate (CID 152502827) is [2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate.
What is the SMILES notation for [2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate?
The canonical SMILES for [2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate is CCCN1CN(CC(C)=O)C(=O)c2[nH]c(-c3cn[nH]c3C(COC(C)=O)c3ccccc3)nc21.
What is the InChIKey of [2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate?
The InChIKey is YDVIRKYXILVSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-4-10-29-14-30(12-15(2)31)24(33)21-23(29)27-22(26-21)18-11-25-28-20(18)19(13-34-16(3)32)17-8-6-5-7-9-17/h5-9,11,19H,4,10,12-14H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of [2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate?
[2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate has a molecular weight of 464.53 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[6-oxo-1-(2-oxopropyl)-3-propyl-2,7-dihydropurin-8-yl]-1H-pyrazol-5-yl]-2-phenylethyl] acetate is sourced from PubChem (CID 152502827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).