ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate

C26H31N7O6 — CID 135529386

IUPACethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C26H31N7O6/c1-5-12-32-23-21(24(35)33(13-6-2)26(32)37)28-22(29-23)18-14-20(30-31(18)4)39-15-19(34)27-17-10-8-16(9-11-17)25(36)38-7-3/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,27,34)(H,28,29)
InChIKeyBVABUBJIQWDRNZ-UHFFFAOYSA-N
MW537.58 g/mol
LogP2.30
Rot. Bonds11

About ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate

ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate (PubChem CID 135529386) has the molecular formula C26H31N7O6 and a molecular weight of 537.58 g/mol. Its IUPAC name is ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate
PubChem CID135529386
Molecular FormulaC26H31N7O6
Molecular Weight537.58 g/mol
Exact Mass537.23
IUPAC Nameethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C26H31N7O6/c1-5-12-32-23-21(24(35)33(13-6-2)26(32)37)28-22(29-23)18-14-20(30-31(18)4)39-15-19(34)27-17-10-8-16(9-11-17)25(36)38-7-3/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,27,34)(H,28,29)
InChIKeyBVABUBJIQWDRNZ-UHFFFAOYSA-N
XLogP2.30
TPSA155.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate (CID 135529386) is ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate?
The InChIKey is BVABUBJIQWDRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O6/c1-5-12-32-23-21(24(35)33(13-6-2)26(32)37)28-22(29-23)18-14-20(30-31(18)4)39-15-19(34)27-17-10-8-16(9-11-17)25(36)38-7-3/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,27,34)(H,28,29).
What are the key properties of ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate?
ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate has a molecular weight of 537.58 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 135529386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).