3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid

C24H26N8O3 — CID 155102724

IUPAC3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C24H26N8O3/c1-29(11-8-20(34)35)22-21-23(32(16-26-21)18-6-9-25-10-7-18)28-24(27-22)31-14-12-30(13-15-31)17-2-4-19(33)5-3-17/h2-7,9-10,16,33H,8,11-15H2,1H3,(H,34,35)
InChIKeyVBRKBKLHBLSVEX-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.15
Rot. Bonds7

About 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid

3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid (PubChem CID 155102724) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid
PubChem CID155102724
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C24H26N8O3/c1-29(11-8-20(34)35)22-21-23(32(16-26-21)18-6-9-25-10-7-18)28-24(27-22)31-14-12-30(13-15-31)17-2-4-19(33)5-3-17/h2-7,9-10,16,33H,8,11-15H2,1H3,(H,34,35)
InChIKeyVBRKBKLHBLSVEX-UHFFFAOYSA-N
XLogP2.15
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Difluoro-4-[[9-(4-hydroxyphenyl)purin-2-yl]amino]phenol
CID 164621370
4-[4-[(2-Phenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]phenol
CID 9292383
4-[[2-[(4-Aminocyclohexyl)amino]-9-cyclohexylpurin-6-yl]amino]phenol
CID 145966658
4-[[2-[(4-Aminocyclohexyl)amino]-9-hexylpurin-6-yl]amino]phenol
CID 145978348
4-[[4-(1-Methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]phenol
CID 136206295
4-{2-[6-(Morpholin-4-yl)pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-3-yl}phenol
CID 86270378
2-[[2-(2-Hydroxyphenyl)-4-(4-methylpiperazin-1-yl)imidazo[4,5-c]pyridin-1-yl]methyl]phenol
CID 145955961
6-Ethyl-9-(4-hydroxyphenyl)-2-trifluoromethylpurine
CID 10357894
3-Fluoro-4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenol
CID 19019455
4-[[8-(2,4-Difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919
[4-[8-(2-Fluoroanilino)-2-(4-hydroxyanilino)purin-9-yl]cyclohexyl]carbamic acid
CID 71141656
4-[[8-(2-Fluoroanilino)-9-(3-hydroxypropyl)purin-2-yl]amino]phenol
CID 90243859

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid (CID 155102724) is 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid is CN(CCC(=O)O)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.
What is the InChIKey of 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid?
The InChIKey is VBRKBKLHBLSVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-29(11-8-20(34)35)22-21-23(32(16-26-21)18-6-9-25-10-7-18)28-24(27-22)31-14-12-30(13-15-31)17-2-4-19(33)5-3-17/h2-7,9-10,16,33H,8,11-15H2,1H3,(H,34,35).
What are the key properties of 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid?
3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid has a molecular weight of 474.53 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propanoic acid is sourced from PubChem (CID 155102724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).