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

C19H23N7O2S — CID 175308496

IUPAC5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide
SMILESCc1cc(C)cc(-c2cc(NCCNc3cncc(S(N)(=O)=O)c3)nc(N)n2)c1
InChIInChI=1S/C19H23N7O2S/c1-12-5-13(2)7-14(6-12)17-9-18(26-19(20)25-17)24-4-3-23-15-8-16(11-22-10-15)29(21,27)28/h5-11,23H,3-4H2,1-2H3,(H2,21,27,28)(H3,20,24,25,26)
InChIKeyZDZNSSFWDMGURW-UHFFFAOYSA-N
MW413.51 g/mol
LogP1.91
Rot. Bonds7

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

5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide (PubChem CID 175308496) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide
PubChem CID175308496
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide
SMILESCc1cc(C)cc(-c2cc(NCCNc3cncc(S(N)(=O)=O)c3)nc(N)n2)c1
InChIInChI=1S/C19H23N7O2S/c1-12-5-13(2)7-14(6-12)17-9-18(26-19(20)25-17)24-4-3-23-15-8-16(11-22-10-15)29(21,27)28/h5-11,23H,3-4H2,1-2H3,(H2,21,27,28)(H3,20,24,25,26)
InChIKeyZDZNSSFWDMGURW-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

6-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide
CID 174852454
4-N-[2-[(6-amino-3-pyridinyl)amino]ethyl]-6-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 174852539
3-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]propyl 4-sulfamoylbenzenesulfonate
CID 174933868
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
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide
CID 118559397
2-[(5-amino-3-pyridinyl)amino]ethanesulfonamide
CID 104532985
4-[2-[[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 118559221
6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 174775657
N-[3-[(5-amino-3-pyridinyl)amino]propyl]methanesulfonamide
CID 106332321
6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 174852415

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide?
The IUPAC name of 5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide (CID 175308496) is 5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide?
The canonical SMILES for 5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide is Cc1cc(C)cc(-c2cc(NCCNc3cncc(S(N)(=O)=O)c3)nc(N)n2)c1.
What is the InChIKey of 5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide?
The InChIKey is ZDZNSSFWDMGURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-12-5-13(2)7-14(6-12)17-9-18(26-19(20)25-17)24-4-3-23-15-8-16(11-22-10-15)29(21,27)28/h5-11,23H,3-4H2,1-2H3,(H2,21,27,28)(H3,20,24,25,26).
What are the key properties of 5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide?
5-[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 5-[2-[[2-amino-6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-sulfonamide is sourced from PubChem (CID 175308496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).