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

C23H25N7O4S — CID 46891167

IUPAC1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea
SMILESCn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4cccc(S(C)(=O)=O)c4)c3)nc21
InChIInChI=1S/C23H25N7O4S/c1-30-14-25-19-21(24-10-5-11-31)28-20(29-22(19)30)15-6-3-7-16(12-15)26-23(32)27-17-8-4-9-18(13-17)35(2,33)34/h3-4,6-9,12-14,31H,5,10-11H2,1-2H3,(H,24,28,29)(H2,26,27,32)
InChIKeyLJPGYAFNEVTVFJ-UHFFFAOYSA-N
MW495.57 g/mol
LogP2.87
Rot. Bonds8

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

1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea (PubChem CID 46891167) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea
PubChem CID46891167
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Name1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea
SMILESCn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4cccc(S(C)(=O)=O)c4)c3)nc21
InChIInChI=1S/C23H25N7O4S/c1-30-14-25-19-21(24-10-5-11-31)28-20(29-22(19)30)15-6-3-7-16(12-15)26-23(32)27-17-8-4-9-18(13-17)35(2,33)34/h3-4,6-9,12-14,31H,5,10-11H2,1-2H3,(H,24,28,29)(H2,26,27,32)
InChIKeyLJPGYAFNEVTVFJ-UHFFFAOYSA-N
XLogP2.87
TPSA151.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(3-methylsulfonylphenyl)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-(3-methylsulfonylphenyl)urea?
The IUPAC name of 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea (CID 46891167) is 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea is Cn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4cccc(S(C)(=O)=O)c4)c3)nc21.
What is the InChIKey of 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea?
The InChIKey is LJPGYAFNEVTVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-30-14-25-19-21(24-10-5-11-31)28-20(29-22(19)30)15-6-3-7-16(12-15)26-23(32)27-17-8-4-9-18(13-17)35(2,33)34/h3-4,6-9,12-14,31H,5,10-11H2,1-2H3,(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-(3-methylsulfonylphenyl)urea?
1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea has a molecular weight of 495.57 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-methylsulfonylphenyl)urea is sourced from PubChem (CID 46891167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).