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

C26H36Cl2N6O3S — CID 11657161

IUPAC3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(S(=O)(=O)N(C)C)cc3C2)CC1
InChIInChI=1S/C26H36Cl2N6O3S/c1-31(2)38(36,37)23-8-6-19-5-7-22(15-20(19)16-23)34(10-4-9-33-13-11-32(3)12-14-33)26(35)29-21-17-24(27)30-25(28)18-21/h6,8,16-18,22H,4-5,7,9-15H2,1-3H3,(H,29,30,35)
InChIKeyDNSNZNZTFMTISR-UHFFFAOYSA-N
MW583.59 g/mol
LogP3.67
Rot. Bonds8

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

3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11657161) has the molecular formula C26H36Cl2N6O3S and a molecular weight of 583.59 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11657161
Molecular FormulaC26H36Cl2N6O3S
Molecular Weight583.59 g/mol
Exact Mass582.19
IUPAC Name3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(S(=O)(=O)N(C)C)cc3C2)CC1
InChIInChI=1S/C26H36Cl2N6O3S/c1-31(2)38(36,37)23-8-6-19-5-7-22(15-20(19)16-23)34(10-4-9-33-13-11-32(3)12-14-33)26(35)29-21-17-24(27)30-25(28)18-21/h6,8,16-18,22H,4-5,7,9-15H2,1-3H3,(H,29,30,35)
InChIKeyDNSNZNZTFMTISR-UHFFFAOYSA-N
XLogP3.67
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11657161) is 3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CCc3ccc(S(=O)(=O)N(C)C)cc3C2)CC1.
What is the InChIKey of 3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is DNSNZNZTFMTISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N6O3S/c1-31(2)38(36,37)23-8-6-19-5-7-22(15-20(19)16-23)34(10-4-9-33-13-11-32(3)12-14-33)26(35)29-21-17-24(27)30-25(28)18-21/h6,8,16-18,22H,4-5,7,9-15H2,1-3H3,(H,29,30,35).
What are the key properties of 3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 583.59 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-pyridinyl)-1-[7-(dimethylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11657161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).