3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C25H26N6O2S — CID 123327983

IUPAC3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCN(C)c1ccc(-c2cccc(Nc3cc(NCc4cccc(S(N)(=O)=O)c4)ncn3)c2)cc1
InChIInChI=1S/C25H26N6O2S/c1-31(2)22-11-9-19(10-12-22)20-6-4-7-21(14-20)30-25-15-24(28-17-29-25)27-16-18-5-3-8-23(13-18)34(26,32)33/h3-15,17H,16H2,1-2H3,(H2,26,32,33)(H2,27,28,29,30)
InChIKeyYWXVFJKSMJITPU-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.21
Rot. Bonds8

About 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 123327983) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID123327983
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESCN(C)c1ccc(-c2cccc(Nc3cc(NCc4cccc(S(N)(=O)=O)c4)ncn3)c2)cc1
InChIInChI=1S/C25H26N6O2S/c1-31(2)22-11-9-19(10-12-22)20-6-4-7-21(14-20)30-25-15-24(28-17-29-25)27-16-18-5-3-8-23(13-18)34(26,32)33/h3-15,17H,16H2,1-2H3,(H2,26,32,33)(H2,27,28,29,30)
InChIKeyYWXVFJKSMJITPU-UHFFFAOYSA-N
XLogP4.21
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide with MolForge

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Related Compounds

3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 67324953
3-[[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 123147947
3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 159405176
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
6-N-[(3-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112859074
4-N-[4-(dimethylamino)phenyl]-6-N-phenylpyrimidine-4,6-diamine
CID 112864777
N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67252155
4-[2-[[6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112859175
3-[[3-(3-sulfamoylanilino)-1H-pyrazol-5-yl]amino]benzenesulfonamide
CID 135063681
4-N-[3-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 66669910
3-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 133418607
6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 58119058

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 123327983) is 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is CN(C)c1ccc(-c2cccc(Nc3cc(NCc4cccc(S(N)(=O)=O)c4)ncn3)c2)cc1.
What is the InChIKey of 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is YWXVFJKSMJITPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-31(2)22-11-9-19(10-12-22)20-6-4-7-21(14-20)30-25-15-24(28-17-29-25)27-16-18-5-3-8-23(13-18)34(26,32)33/h3-15,17H,16H2,1-2H3,(H2,26,32,33)(H2,27,28,29,30).
What are the key properties of 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 474.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-[3-[4-(dimethylamino)phenyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 123327983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).