1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one

C24H26N8O2 — CID 165000825

IUPAC1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one
SMILESCC(=O)CN(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C24H26N8O2/c1-17(33)15-29(2)22-21-23(32(16-26-21)19-7-9-25-10-8-19)28-24(27-22)31-13-11-30(12-14-31)18-3-5-20(34)6-4-18/h3-10,16,34H,11-15H2,1-2H3
InChIKeyDQGQGEPBSCVMIZ-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.27
Rot. Bonds6

About 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one

1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one (PubChem CID 165000825) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one.

Molecular Properties

Compound Name1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one
PubChem CID165000825
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one
SMILESCC(=O)CN(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C24H26N8O2/c1-17(33)15-29(2)22-21-23(32(16-26-21)19-7-9-25-10-8-19)28-24(27-22)31-13-11-30(12-14-31)18-3-5-20(34)6-4-18/h3-10,16,34H,11-15H2,1-2H3
InChIKeyDQGQGEPBSCVMIZ-UHFFFAOYSA-N
XLogP2.27
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one 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-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid
CID 155102851
4-[4-(4-amino-7-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetic acid;2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid;4-[4-(9-pyridin-4-ylpurin-2-yl)piperazin-1-yl]phenol
CID 165051477
methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate
CID 155102713
4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]-N-methylbenzamide
CID 155102861
1-(6-amino-9-pyridin-4-ylpurin-2-yl)-4-(4-hydroxyphenyl)piperidin-4-ol;4-[4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol;1-(6-amino-9-pyridin-4-ylpurin-2-yl)-4-phenylpiperidin-4-ol;4-[4-[6-[[(2S)-1-hydroxy-3-phenylmethoxypropan-2-yl]amino]-9-pyridin-4-ylpurin-2-yl]piperazin-1-yl]phenol;2-[methyl-[2-(4-phenylpiperazin-1-yl)-9-pyridin-4-ylpurin-6-yl]amino]acetic acid
CID 165065030
4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
CID 155102719
1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpyrrolidine-2-carboxylic acid
CID 165083617
4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol
CID 53385801
1-[9-pyridin-4-yl-2-(4-pyridin-3-ylpiperazin-1-yl)purin-6-yl]pyrrolidine-3-carboxylic acid
CID 155102687
4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
CID 155102877
2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol
CID 155102768
4-[4-[9-(2-hydroxyethyl)-6-methylpurin-2-yl]piperazin-1-yl]phenol
CID 155102762

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one?
The IUPAC name of 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one (CID 165000825) is 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one.
What is the SMILES notation for 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one?
The canonical SMILES for 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one is CC(=O)CN(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.
What is the InChIKey of 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one?
The InChIKey is DQGQGEPBSCVMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-17(33)15-29(2)22-21-23(32(16-26-21)19-7-9-25-10-8-19)28-24(27-22)31-13-11-30(12-14-31)18-3-5-20(34)6-4-18/h3-10,16,34H,11-15H2,1-2H3.
What are the key properties of 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one?
1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one has a molecular weight of 458.53 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one is sourced from PubChem (CID 165000825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).