4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid

C24H23N5O4 — CID 157289850

IUPAC4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCCN3CCCC3)c2)cc1
InChIInChI=1S/C24H23N5O4/c30-23-20-22(26-14-25-20)27-21(28-23)18-8-7-17(15-3-5-16(6-4-15)24(31)32)13-19(18)33-12-11-29-9-1-2-10-29/h3-8,13-14H,1-2,9-12H2,(H,31,32)(H2,25,26,27,28,30)
InChIKeyASNJGORFWGHUIZ-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.15
Rot. Bonds7

About 4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid

4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid (PubChem CID 157289850) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid
PubChem CID157289850
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCCN3CCCC3)c2)cc1
InChIInChI=1S/C24H23N5O4/c30-23-20-22(26-14-25-20)27-21(28-23)18-8-7-17(15-3-5-16(6-4-15)24(31)32)13-19(18)33-12-11-29-9-1-2-10-29/h3-8,13-14H,1-2,9-12H2,(H,31,32)(H2,25,26,27,28,30)
InChIKeyASNJGORFWGHUIZ-UHFFFAOYSA-N
XLogP3.15
TPSA124.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-1H-purin-8-yl]benzoic acid
CID 136138748
2-(2-(Benzoylamino)-6-hydroxy-7H-purin-7-yl)-1-(phenoxymethyl)ethyl benzoate
CID 135430117
(1R,5S,8S,20S,23S)-23-hydroxy-6-(1H-imidazol-5-ylmethyl)-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125415882
2-[4-(3,5-Difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-1,7-dihydropurin-6-one
CID 157313762
4-[3-Ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid
CID 157313763
5-[3-Ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid
CID 157813526
3-[3-Ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorobenzoic acid
CID 157952529
(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorophenoxy]propanoic acid
CID 158062135
(2R)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-fluorophenoxy]propanoic acid
CID 158062136
(2S)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid
CID 160618972
(2R)-2-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-5-fluorophenoxy]propanoic acid
CID 160618973
(2S)-2-[5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2,3-difluorophenoxy]propanoic acid
CID 160618974

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid?
The IUPAC name of 4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid (CID 157289850) is 4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCCN3CCCC3)c2)cc1.
What is the InChIKey of 4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid?
The InChIKey is ASNJGORFWGHUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c30-23-20-22(26-14-25-20)27-21(28-23)18-8-7-17(15-3-5-16(6-4-15)24(31)32)13-19(18)33-12-11-29-9-1-2-10-29/h3-8,13-14H,1-2,9-12H2,(H,31,32)(H2,25,26,27,28,30).
What are the key properties of 4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid?
4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid has a molecular weight of 445.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-(2-pyrrolidin-1-ylethoxy)phenyl]benzoic acid is sourced from PubChem (CID 157289850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).