3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea

C25H34Cl2N6O3S — CID 11699771

IUPAC3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea
SMILESCNS(=O)(=O)c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1cc(Cl)nc(Cl)c1)CC2
InChIInChI=1S/C25H34Cl2N6O3S/c1-28-37(35,36)22-7-5-18-4-6-21(14-19(18)15-22)33(9-3-8-32-12-10-31(2)11-13-32)25(34)29-20-16-23(26)30-24(27)17-20/h5,7,15-17,21,28H,3-4,6,8-14H2,1-2H3,(H,29,30,34)
InChIKeyHFWLUFNXMAZHRH-UHFFFAOYSA-N
MW569.56 g/mol
LogP3.33
Rot. Bonds8

About 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea

3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea (PubChem CID 11699771) has the molecular formula C25H34Cl2N6O3S and a molecular weight of 569.56 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea.

Molecular Properties

Compound Name3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea
PubChem CID11699771
Molecular FormulaC25H34Cl2N6O3S
Molecular Weight569.56 g/mol
Exact Mass568.18
IUPAC Name3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea
SMILESCNS(=O)(=O)c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1cc(Cl)nc(Cl)c1)CC2
InChIInChI=1S/C25H34Cl2N6O3S/c1-28-37(35,36)22-7-5-18-4-6-21(14-19(18)15-22)33(9-3-8-32-12-10-31(2)11-13-32)25(34)29-20-16-23(26)30-24(27)17-20/h5,7,15-17,21,28H,3-4,6,8-14H2,1-2H3,(H,29,30,34)
InChIKeyHFWLUFNXMAZHRH-UHFFFAOYSA-N
XLogP3.33
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
The IUPAC name of 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea (CID 11699771) is 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea.
What is the SMILES notation for 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
The canonical SMILES for 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea is CNS(=O)(=O)c1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1cc(Cl)nc(Cl)c1)CC2.
What is the InChIKey of 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
The InChIKey is HFWLUFNXMAZHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N6O3S/c1-28-37(35,36)22-7-5-18-4-6-21(14-19(18)15-22)33(9-3-8-32-12-10-31(2)11-13-32)25(34)29-20-16-23(26)30-24(27)17-20/h5,7,15-17,21,28H,3-4,6,8-14H2,1-2H3,(H,29,30,34).
What are the key properties of 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea?
3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea has a molecular weight of 569.56 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-pyridinyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea is sourced from PubChem (CID 11699771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).