[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C25H27N7O2 — CID 117079256

IUPAC[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCO)c4ncn(-c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C25H27N7O2/c1-30-12-14-31(15-13-30)25(34)19-9-7-18(8-10-19)22-28-23(26-11-16-33)21-24(29-22)32(17-27-21)20-5-3-2-4-6-20/h2-10,17,33H,11-16H2,1H3,(H,26,28,29)
InChIKeyNJMQQHWEGDZQTD-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.27
Rot. Bonds6

About [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117079256) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117079256
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCO)c4ncn(-c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C25H27N7O2/c1-30-12-14-31(15-13-30)25(34)19-9-7-18(8-10-19)22-28-23(26-11-16-33)21-24(29-22)32(17-27-21)20-5-3-2-4-6-20/h2-10,17,33H,11-16H2,1H3,(H,26,28,29)
InChIKeyNJMQQHWEGDZQTD-UHFFFAOYSA-N
XLogP2.27
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone 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

[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085522
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080612
2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-phenylpurin-6-yl]amino]ethanol
CID 117081487
2-[(9-phenyl-2-thiophen-2-ylpurin-6-yl)amino]ethanol
CID 117090590
4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
CID 117082227
[4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117094568
1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081557
[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079597
N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
CID 117080355

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117079256) is [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nc(NCCO)c4ncn(-c5ccccc5)c4n3)cc2)CC1.
What is the InChIKey of [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NJMQQHWEGDZQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-30-12-14-31(15-13-30)25(34)19-9-7-18(8-10-19)22-28-23(26-11-16-33)21-24(29-22)32(17-27-21)20-5-3-2-4-6-20/h2-10,17,33H,11-16H2,1H3,(H,26,28,29).
What are the key properties of [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 457.54 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117079256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).