2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid

C25H25N7O3 — CID 155102691

IUPAC2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(N3Cc4ccccc4C3)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H25N7O3/c33-20-7-5-19(6-8-20)29-9-11-30(12-10-29)25-27-23(31-13-17-3-1-2-4-18(17)14-31)22-24(28-25)32(16-26-22)15-21(34)35/h1-8,16,33H,9-15H2,(H,34,35)
InChIKeyYURVWWRUBJGOMG-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.46
Rot. Bonds5

About 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid

2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (PubChem CID 155102691) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
PubChem CID155102691
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(N3Cc4ccccc4C3)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H25N7O3/c33-20-7-5-19(6-8-20)29-9-11-30(12-10-29)25-27-23(31-13-17-3-1-2-4-18(17)14-31)22-24(28-25)32(16-26-22)15-21(34)35/h1-8,16,33H,9-15H2,(H,34,35)
InChIKeyYURVWWRUBJGOMG-UHFFFAOYSA-N
XLogP2.46
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid with MolForge

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Related Compounds

4-[4-[(2-Phenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]phenol
CID 9292383
4-[6-(Methylamino)-2-(2-phenylethynyl)purin-9-yl]phenol
CID 177655067
4-[2-[6-(3-Aminoanilino)purin-9-yl]ethyl]phenol
CID 44570203
2-[[2-(2-Hydroxyphenyl)-4-(4-methylpiperazin-1-yl)imidazo[4,5-c]pyridin-1-yl]methyl]phenol
CID 145955961
3-(9-Methyl-6-piperidin-1-ylpurin-2-yl)phenol
CID 155513710
3-[9-Methyl-6-(4-methylpiperazin-1-yl)purin-2-yl]phenol
CID 155515479
4-[2-(4-Amino-3-fluorophenyl)-7-piperidin-1-ylimidazo[4,5-b]pyridin-3-yl]phenol
CID 155041822
4-[4-[6-Amino-9-(2-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
CID 155102690
4-[4-[6-Amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
CID 155102719
4-[4-[6-Amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
CID 155102830
4-[2-[[2-[2-(Hydroxymethyl)pyrrolidin-1-yl]-9-phenylpurin-6-yl]amino]ethyl]phenol
CID 117081194
4-[2-[[2-(2-Morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol
CID 117085101

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (CID 155102691) is 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(N3Cc4ccccc4C3)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The InChIKey is YURVWWRUBJGOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c33-20-7-5-19(6-8-20)29-9-11-30(12-10-29)25-27-23(31-13-17-3-1-2-4-18(17)14-31)22-24(28-25)32(16-26-22)15-21(34)35/h1-8,16,33H,9-15H2,(H,34,35).
What are the key properties of 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid has a molecular weight of 471.52 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is sourced from PubChem (CID 155102691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).