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

C22H21N5O4 — CID 157289846

IUPAC4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
SMILESCN(C)CCOc1cc(-c2ccc(C(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H21N5O4/c1-27(2)9-10-31-17-11-15(13-3-5-14(6-4-13)22(29)30)7-8-16(17)19-25-20-18(21(28)26-19)23-12-24-20/h3-8,11-12H,9-10H2,1-2H3,(H,29,30)(H2,23,24,25,26,28)
InChIKeySCDCRCFUUCJOOP-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.62
Rot. Bonds7

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

4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid (PubChem CID 157289846) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
PubChem CID157289846
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid
SMILESCN(C)CCOc1cc(-c2ccc(C(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C22H21N5O4/c1-27(2)9-10-31-17-11-15(13-3-5-14(6-4-13)22(29)30)7-8-16(17)19-25-20-18(21(28)26-19)23-12-24-20/h3-8,11-12H,9-10H2,1-2H3,(H,29,30)(H2,23,24,25,26,28)
InChIKeySCDCRCFUUCJOOP-UHFFFAOYSA-N
XLogP2.62
TPSA124.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid (CID 157289846) is 4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid is CN(C)CCOc1cc(-c2ccc(C(=O)O)cc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
The InChIKey is SCDCRCFUUCJOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-27(2)9-10-31-17-11-15(13-3-5-14(6-4-13)22(29)30)7-8-16(17)19-25-20-18(21(28)26-19)23-12-24-20/h3-8,11-12H,9-10H2,1-2H3,(H,29,30)(H2,23,24,25,26,28).
What are the key properties of 4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid?
4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid has a molecular weight of 419.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dimethylamino)ethoxy]-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 157289846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).