1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea

C25H28N8O3 — CID 70681405

IUPAC1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3nc[nH]c23)cc1
InChIInChI=1S/C25H28N8O3/c1-35-20-7-5-17(6-8-20)21-22-23(28-16-27-22)32-24(31-21)29-18-3-2-4-19(15-18)30-25(34)26-9-10-33-11-13-36-14-12-33/h2-8,15-16H,9-14H2,1H3,(H2,26,30,34)(H2,27,28,29,31,32)
InChIKeyQZLRFASQVKCQKY-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.23
Rot. Bonds8

About 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea

1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 70681405) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID70681405
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3nc[nH]c23)cc1
InChIInChI=1S/C25H28N8O3/c1-35-20-7-5-17(6-8-20)21-22-23(28-16-27-22)32-24(31-21)29-18-3-2-4-19(15-18)30-25(34)26-9-10-33-11-13-36-14-12-33/h2-8,15-16H,9-14H2,1H3,(H2,26,30,34)(H2,27,28,29,31,32)
InChIKeyQZLRFASQVKCQKY-UHFFFAOYSA-N
XLogP3.23
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea (CID 70681405) is 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea is COc1ccc(-c2nc(Nc3cccc(NC(=O)NCCN4CCOCC4)c3)nc3nc[nH]c23)cc1.
What is the InChIKey of 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is QZLRFASQVKCQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-35-20-7-5-17(6-8-20)21-22-23(28-16-27-22)32-24(31-21)29-18-3-2-4-19(15-18)30-25(34)26-9-10-33-11-13-36-14-12-33/h2-8,15-16H,9-14H2,1H3,(H2,26,30,34)(H2,27,28,29,31,32).
What are the key properties of 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 488.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 70681405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).