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

C42H50N12O9 — CID 159388608

IUPACethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)nn3C)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(=O)[nH]c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H31N7O6.C16H19N5O3/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;1-3-7-20-14-12(15(23)21(8-4-2)16(20)24)18-13(19-14)10-5-6-11(22)17-9-10/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,27,34)(H,28,29);5-6,9H,3-4,7-8H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyLLVACGLKZUBAEO-UHFFFAOYSA-N
MW866.94 g/mol
LogP3.36
Rot. Bonds16

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

ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 159388608) has the molecular formula C42H50N12O9 and a molecular weight of 866.94 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;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Nameethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID159388608
Molecular FormulaC42H50N12O9
Molecular Weight866.94 g/mol
Exact Mass866.38
IUPAC Nameethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)nn3C)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(=O)[nH]c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H31N7O6.C16H19N5O3/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;1-3-7-20-14-12(15(23)21(8-4-2)16(20)24)18-13(19-14)10-5-6-11(22)17-9-10/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,27,34)(H,28,29);5-6,9H,3-4,7-8H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyLLVACGLKZUBAEO-UHFFFAOYSA-N
XLogP3.36
TPSA260.67 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.94
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione with MolForge

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Related Compounds

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 11755364
N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 14485006
[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
CID 25069791
methyl 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-pyridinyl]amino]acetate
CID 67054417
8-[6-(methylamino)-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054391
ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate
CID 27007290
ethyl 4-[[2-[2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetyl]amino]benzoate
CID 168552483
ethyl 4-[[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7664475
ethyl 4-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7662139
ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7660081
ethyl 4-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376352
8-[6-[(2-oxo-2-pyridin-4-ylethyl)amino]-3-pyridinyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 67054424

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;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione?
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;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione (CID 159388608) is ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione.
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;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione?
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;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)nn3C)nc2n(CCC)c1=O.CCCn1c(=O)c2[nH]c(-c3ccc(=O)[nH]c3)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;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is LLVACGLKZUBAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O6.C16H19N5O3/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;1-3-7-20-14-12(15(23)21(8-4-2)16(20)24)18-13(19-14)10-5-6-11(22)17-9-10/h8-11,14H,5-7,12-13,15H2,1-4H3,(H,27,34)(H,28,29);5-6,9H,3-4,7-8H2,1-2H3,(H,17,22)(H,18,19).
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;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione?
ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 866.94 g/mol, XLogP of 3.36, 16 rotatable bonds, 4 hydrogen bond donors, and 17 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;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 159388608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).