5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide

C21H21N5O2S — CID 25062707

IUPAC5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
SMILESC#Cc1cccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)NC)c3)ncc2C)c1
InChIInChI=1S/C21H21N5O2S/c1-5-16-7-6-8-17(11-16)24-20-15(3)13-23-21(26-20)25-18-10-9-14(2)19(12-18)29(27,28)22-4/h1,6-13,22H,2-4H3,(H2,23,24,25,26)
InChIKeyDGWCESLKSVDKOP-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.47
Rot. Bonds6

About 5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide

5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide (PubChem CID 25062707) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
PubChem CID25062707
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
SMILESC#Cc1cccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)NC)c3)ncc2C)c1
InChIInChI=1S/C21H21N5O2S/c1-5-16-7-6-8-17(11-16)24-20-15(3)13-23-21(26-20)25-18-10-9-14(2)19(12-18)29(27,28)22-4/h1,6-13,22H,2-4H3,(H2,23,24,25,26)
InChIKeyDGWCESLKSVDKOP-UHFFFAOYSA-N
XLogP3.47
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25070977
3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077481
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044
N-tert-butyl-5-[(2,5-dimethylpyrimidin-4-yl)amino]-2-methylbenzenesulfonamide
CID 145296716
N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87248330
N-tert-butyl-2-methyl-5-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 143453080
5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 69263539
1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea
CID 142534830
4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80761118
5-[[5-fluoro-4-[4-(imidazol-1-ylmethyl)anilino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide;dihydrochloride
CID 68929548
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide (CID 25062707) is 5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide is C#Cc1cccc(Nc2nc(Nc3ccc(C)c(S(=O)(=O)NC)c3)ncc2C)c1.
What is the InChIKey of 5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
The InChIKey is DGWCESLKSVDKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-5-16-7-6-8-17(11-16)24-20-15(3)13-23-21(26-20)25-18-10-9-14(2)19(12-18)29(27,28)22-4/h1,6-13,22H,2-4H3,(H2,23,24,25,26).
What are the key properties of 5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide?
5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide has a molecular weight of 407.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 25062707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).