1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea

C23H25N7O3 — CID 46891168

IUPAC1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3nc(NCCCO)c4ncn(C)c4n3)c2)cc1
InChIInChI=1S/C23H25N7O3/c1-30-14-25-19-21(24-11-4-12-31)28-20(29-22(19)30)15-5-3-6-17(13-15)27-23(32)26-16-7-9-18(33-2)10-8-16/h3,5-10,13-14,31H,4,11-12H2,1-2H3,(H,24,28,29)(H2,26,27,32)
InChIKeyKCCHSJUVZNDWIM-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.48
Rot. Bonds8

About 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea

1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 46891168) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID46891168
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3nc(NCCCO)c4ncn(C)c4n3)c2)cc1
InChIInChI=1S/C23H25N7O3/c1-30-14-25-19-21(24-11-4-12-31)28-20(29-22(19)30)15-5-3-6-17(13-15)27-23(32)26-16-7-9-18(33-2)10-8-16/h3,5-10,13-14,31H,4,11-12H2,1-2H3,(H,24,28,29)(H2,26,27,32)
InChIKeyKCCHSJUVZNDWIM-UHFFFAOYSA-N
XLogP3.48
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)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-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea (CID 46891168) is 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cccc(-c3nc(NCCCO)c4ncn(C)c4n3)c2)cc1.
What is the InChIKey of 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is KCCHSJUVZNDWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-30-14-25-19-21(24-11-4-12-31)28-20(29-22(19)30)15-5-3-6-17(13-15)27-23(32)26-16-7-9-18(33-2)10-8-16/h3,5-10,13-14,31H,4,11-12H2,1-2H3,(H,24,28,29)(H2,26,27,32).
What are the key properties of 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea?
1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 447.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 46891168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).