ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate

C24H28N6O4 — CID 67221405

IUPACethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate
SMILESCCCn1c(=O)c2[nH]c(-c3cn[nH]c3C(C(=O)OCC)c3ccccc3)nc2n(CCC)c1=O
InChIInChI=1S/C24H28N6O4/c1-4-12-29-21-19(22(31)30(13-5-2)24(29)33)26-20(27-21)16-14-25-28-18(16)17(23(32)34-6-3)15-10-8-7-9-11-15/h7-11,14,17H,4-6,12-13H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyPWKBYWAPYUNKBW-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.79
Rot. Bonds9

About ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate

ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate (PubChem CID 67221405) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate
PubChem CID67221405
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Nameethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate
SMILESCCCn1c(=O)c2[nH]c(-c3cn[nH]c3C(C(=O)OCC)c3ccccc3)nc2n(CCC)c1=O
InChIInChI=1S/C24H28N6O4/c1-4-12-29-21-19(22(31)30(13-5-2)24(29)33)26-20(27-21)16-14-25-28-18(16)17(23(32)34-6-3)15-10-8-7-9-11-15/h7-11,14,17H,4-6,12-13H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyPWKBYWAPYUNKBW-UHFFFAOYSA-N
XLogP2.79
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate (CID 67221405) is ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate is CCCn1c(=O)c2[nH]c(-c3cn[nH]c3C(C(=O)OCC)c3ccccc3)nc2n(CCC)c1=O.
What is the InChIKey of ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate?
The InChIKey is PWKBYWAPYUNKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-4-12-29-21-19(22(31)30(13-5-2)24(29)33)26-20(27-21)16-14-25-28-18(16)17(23(32)34-6-3)15-10-8-7-9-11-15/h7-11,14,17H,4-6,12-13H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate?
ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate has a molecular weight of 464.53 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1H-pyrazol-5-yl]-2-phenylacetate is sourced from PubChem (CID 67221405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).