3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one

C84H77N23O15 — CID 157215461

IUPAC3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one
SMILESCCOc1cc(-c2ccn[nH]2)ccc1-c1nc2c(c(=O)[nH]1)CC=N2.CCOc1cc(C(=O)Cc2ccccc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)N2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(N)=O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C21H18N4O3.C18H19N5O3.C17H15N5O2.C14H13N5O3.C14H12N4O4/c1-2-28-17-11-14(16(26)10-13-6-4-3-5-7-13)8-9-15(17)19-24-20-18(21(27)25-19)22-12-23-20;1-2-26-13-9-11(18(25)23-7-3-4-8-23)5-6-12(13)15-21-16-14(17(24)22-15)19-10-20-16;1-2-24-14-9-10(13-6-8-19-22-13)3-4-11(14)16-20-15-12(5-7-18-15)17(23)21-16;1-2-22-9-5-7(11(15)20)3-4-8(9)12-18-13-10(14(21)19-12)16-6-17-13;1-2-22-9-5-7(14(20)21)3-4-8(9)11-17-12-10(13(19)18-11)15-6-16-12/h3-9,11-12H,2,10H2,1H3,(H2,22,23,24,25,27);5-6,9-10H,2-4,7-8H2,1H3,(H2,19,20,21,22,24);3-4,6-9H,2,5H2,1H3,(H,19,22)(H,20,21,23);3-6H,2H2,1H3,(H2,15,20)(H2,16,17,18,19,21);3-6H,2H2,1H3,(H,20,21)(H2,15,16,17,18,19)
InChIKeyASJAIFFMPJTLTB-UHFFFAOYSA-N
MW1648.69 g/mol
LogP9.79
Rot. Bonds22

About 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one

3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one (PubChem CID 157215461) has the molecular formula C84H77N23O15 and a molecular weight of 1648.69 g/mol. Its IUPAC name is 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one
PubChem CID157215461
Molecular FormulaC84H77N23O15
Molecular Weight1648.69 g/mol
Exact Mass1647.60
IUPAC Name3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one
SMILESCCOc1cc(-c2ccn[nH]2)ccc1-c1nc2c(c(=O)[nH]1)CC=N2.CCOc1cc(C(=O)Cc2ccccc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)N2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(N)=O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C21H18N4O3.C18H19N5O3.C17H15N5O2.C14H13N5O3.C14H12N4O4/c1-2-28-17-11-14(16(26)10-13-6-4-3-5-7-13)8-9-15(17)19-24-20-18(21(27)25-19)22-12-23-20;1-2-26-13-9-11(18(25)23-7-3-4-8-23)5-6-12(13)15-21-16-14(17(24)22-15)19-10-20-16;1-2-24-14-9-10(13-6-8-19-22-13)3-4-11(14)16-20-15-12(5-7-18-15)17(23)21-16;1-2-22-9-5-7(11(15)20)3-4-8(9)12-18-13-10(14(21)19-12)16-6-17-13;1-2-22-9-5-7(14(20)21)3-4-8(9)11-17-12-10(13(19)18-11)15-6-16-12/h3-9,11-12H,2,10H2,1H3,(H2,22,23,24,25,27);5-6,9-10H,2-4,7-8H2,1H3,(H2,19,20,21,22,24);3-4,6-9H,2,5H2,1H3,(H,19,22)(H,20,21,23);3-6H,2H2,1H3,(H2,15,20)(H2,16,17,18,19,21);3-6H,2H2,1H3,(H,20,21)(H2,15,16,17,18,19)
InChIKeyASJAIFFMPJTLTB-UHFFFAOYSA-N
XLogP9.79
TPSA548.43 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms122
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001648.69
LogP ≤ 59.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one?
The IUPAC name of 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one (CID 157215461) is 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one is CCOc1cc(-c2ccn[nH]2)ccc1-c1nc2c(c(=O)[nH]1)CC=N2.CCOc1cc(C(=O)Cc2ccccc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)N2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(N)=O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one?
The InChIKey is ASJAIFFMPJTLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3.C18H19N5O3.C17H15N5O2.C14H13N5O3.C14H12N4O4/c1-2-28-17-11-14(16(26)10-13-6-4-3-5-7-13)8-9-15(17)19-24-20-18(21(27)25-19)22-12-23-20;1-2-26-13-9-11(18(25)23-7-3-4-8-23)5-6-12(13)15-21-16-14(17(24)22-15)19-10-20-16;1-2-24-14-9-10(13-6-8-19-22-13)3-4-11(14)16-20-15-12(5-7-18-15)17(23)21-16;1-2-22-9-5-7(11(15)20)3-4-8(9)12-18-13-10(14(21)19-12)16-6-17-13;1-2-22-9-5-7(14(20)21)3-4-8(9)11-17-12-10(13(19)18-11)15-6-16-12/h3-9,11-12H,2,10H2,1H3,(H2,22,23,24,25,27);5-6,9-10H,2-4,7-8H2,1H3,(H2,19,20,21,22,24);3-4,6-9H,2,5H2,1H3,(H,19,22)(H,20,21,23);3-6H,2H2,1H3,(H2,15,20)(H2,16,17,18,19,21);3-6H,2H2,1H3,(H,20,21)(H2,15,16,17,18,19).
What are the key properties of 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one?
3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one has a molecular weight of 1648.69 g/mol, XLogP of 9.79, 22 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzamide;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[2-ethoxy-4-(2-phenylacetyl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 157215461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).