6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide

C19H23N7O2S — CID 174852454

IUPAC6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide
SMILESCc1cc(C)cc(-c2cc(NCCNc3ccc(S(N)(=O)=O)cn3)nc(N)n2)c1
InChIInChI=1S/C19H23N7O2S/c1-12-7-13(2)9-14(8-12)16-10-18(26-19(20)25-16)23-6-5-22-17-4-3-15(11-24-17)29(21,27)28/h3-4,7-11H,5-6H2,1-2H3,(H,22,24)(H2,21,27,28)(H3,20,23,25,26)
InChIKeyWVLUDUBCSZRCLO-UHFFFAOYSA-N
MW413.51 g/mol
LogP1.91
Rot. Bonds7

About 6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide

6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide (PubChem CID 174852454) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide
PubChem CID174852454
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide
SMILESCc1cc(C)cc(-c2cc(NCCNc3ccc(S(N)(=O)=O)cn3)nc(N)n2)c1
InChIInChI=1S/C19H23N7O2S/c1-12-7-13(2)9-14(8-12)16-10-18(26-19(20)25-16)23-6-5-22-17-4-3-15(11-24-17)29(21,27)28/h3-4,7-11H,5-6H2,1-2H3,(H,22,24)(H2,21,27,28)(H3,20,23,25,26)
InChIKeyWVLUDUBCSZRCLO-UHFFFAOYSA-N
XLogP1.91
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide
CID 175308496
3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate
CID 174933868
4-N-[2-[(6-amino-3-pyridinyl)amino]ethyl]-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 174852539
4-N-(3-aminopropyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 174775661
4-N-(4-aminobutyl)-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 174851741
2-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyrimidine-4-carboxamide
CID 174851783
methyl 3-[(5-sulfamoyl-2-pyridinyl)amino]propanoate
CID 60653849
4-[2-[[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 118559221
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 174775657
6-(2-piperazin-1-ylethylamino)pyridine-3-sulfonamide
CID 43607786
ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate
CID 118559255

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide?
The IUPAC name of 6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide (CID 174852454) is 6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide?
The canonical SMILES for 6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide is Cc1cc(C)cc(-c2cc(NCCNc3ccc(S(N)(=O)=O)cn3)nc(N)n2)c1.
What is the InChIKey of 6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide?
The InChIKey is WVLUDUBCSZRCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-12-7-13(2)9-14(8-12)16-10-18(26-19(20)25-16)23-6-5-22-17-4-3-15(11-24-17)29(21,27)28/h3-4,7-11H,5-6H2,1-2H3,(H,22,24)(H2,21,27,28)(H3,20,23,25,26).
What are the key properties of 6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide?
6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide has a molecular weight of 413.51 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide is sourced from PubChem (CID 174852454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).