3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea

C24H32F2N6OS — CID 19097544

IUPAC3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea
SMILESCCCCCCCN(CCCCCSn1cnc2cncnc21)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H32F2N6OS/c1-2-3-4-5-7-12-31(24(33)30-21-11-10-19(25)15-20(21)26)13-8-6-9-14-34-32-18-29-22-16-27-17-28-23(22)32/h10-11,15-18H,2-9,12-14H2,1H3,(H,30,33)
InChIKeyMMQJPOCRSQBDAL-UHFFFAOYSA-N
MW490.62 g/mol
LogP6.28
Rot. Bonds14

About 3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea

3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea (PubChem CID 19097544) has the molecular formula C24H32F2N6OS and a molecular weight of 490.62 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea
PubChem CID19097544
Molecular FormulaC24H32F2N6OS
Molecular Weight490.62 g/mol
Exact Mass490.23
IUPAC Name3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea
SMILESCCCCCCCN(CCCCCSn1cnc2cncnc21)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H32F2N6OS/c1-2-3-4-5-7-12-31(24(33)30-21-11-10-19(25)15-20(21)26)13-8-6-9-14-34-32-18-29-22-16-27-17-28-23(22)32/h10-11,15-18H,2-9,12-14H2,1H3,(H,30,33)
InChIKeyMMQJPOCRSQBDAL-UHFFFAOYSA-N
XLogP6.28
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea (CID 19097544) is 3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea is CCCCCCCN(CCCCCSn1cnc2cncnc21)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea?
The InChIKey is MMQJPOCRSQBDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N6OS/c1-2-3-4-5-7-12-31(24(33)30-21-11-10-19(25)15-20(21)26)13-8-6-9-14-34-32-18-29-22-16-27-17-28-23(22)32/h10-11,15-18H,2-9,12-14H2,1H3,(H,30,33).
What are the key properties of 3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea?
3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea has a molecular weight of 490.62 g/mol, XLogP of 6.28, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-heptyl-1-(5-purin-9-ylsulfanylpentyl)urea is sourced from PubChem (CID 19097544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).