4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide

C21H25ClN6O2S — CID 118559448

IUPAC4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
InChIInChI=1S/C21H25ClN6O2S/c1-14-17(5-3-6-18(14)22)19-13-20(28-21(23)27-19)26-12-4-11-25-15-7-9-16(10-8-15)31(29,30)24-2/h3,5-10,13,24-25H,4,11-12H2,1-2H3,(H3,23,26,27,28)
InChIKeyTYHYHYNTZFDDDQ-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.51
Rot. Bonds9

About 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide

4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide (PubChem CID 118559448) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide
PubChem CID118559448
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC Name4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
InChIInChI=1S/C21H25ClN6O2S/c1-14-17(5-3-6-18(14)22)19-13-20(28-21(23)27-19)26-12-4-11-25-15-7-9-16(10-8-15)31(29,30)24-2/h3,5-10,13,24-25H,4,11-12H2,1-2H3,(H3,23,26,27,28)
InChIKeyTYHYHYNTZFDDDQ-UHFFFAOYSA-N
XLogP3.51
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
CID 118559339
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875
6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine
CID 151725851
4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118559559
N-[3-[[2-amino-6-(2-methylphenyl)pyrimidin-4-yl]amino]propyl]-4-methylsulfonylbenzenesulfonamide
CID 118636875
4-chloro-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 158502537
6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
CID 158404237
6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine
CID 130209364
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
CID 118559418
3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 118559286

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide (CID 118559448) is 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(NCCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.
What is the InChIKey of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide?
The InChIKey is TYHYHYNTZFDDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c1-14-17(5-3-6-18(14)22)19-13-20(28-21(23)27-19)26-12-4-11-25-15-7-9-16(10-8-15)31(29,30)24-2/h3,5-10,13,24-25H,4,11-12H2,1-2H3,(H3,23,26,27,28).
What are the key properties of 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide?
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide has a molecular weight of 460.99 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 118559448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).