N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C20H24N6O3S — CID 177005071

IUPACN-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNCCOc1ccc(Nc2cc(Nc3cccc(S(=O)(=O)NC)c3)ncn2)cc1
InChIInChI=1S/C20H24N6O3S/c1-21-10-11-29-17-8-6-15(7-9-17)25-19-13-20(24-14-23-19)26-16-4-3-5-18(12-16)30(27,28)22-2/h3-9,12-14,21-22H,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyXVCHNNGTEROPEO-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.47
Rot. Bonds10

About N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 177005071) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID177005071
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC NameN-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNCCOc1ccc(Nc2cc(Nc3cccc(S(=O)(=O)NC)c3)ncn2)cc1
InChIInChI=1S/C20H24N6O3S/c1-21-10-11-29-17-8-6-15(7-9-17)25-19-13-20(24-14-23-19)26-16-4-3-5-18(12-16)30(27,28)22-2/h3-9,12-14,21-22H,10-11H2,1-2H3,(H2,23,24,25,26)
InChIKeyXVCHNNGTEROPEO-UHFFFAOYSA-N
XLogP2.47
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.47
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

3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
N-methyl-3-[[6-(4-thiophen-2-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53328616
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
3-[[6-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67375917
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234
3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139330
4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 158635490
3-[4-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenoxy]propan-1-ol
CID 70187799
3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71140397

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 177005071) is N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is CNCCOc1ccc(Nc2cc(Nc3cccc(S(=O)(=O)NC)c3)ncn2)cc1.
What is the InChIKey of N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is XVCHNNGTEROPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-21-10-11-29-17-8-6-15(7-9-17)25-19-13-20(24-14-23-19)26-16-4-3-5-18(12-16)30(27,28)22-2/h3-9,12-14,21-22H,10-11H2,1-2H3,(H2,23,24,25,26).
What are the key properties of N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 428.52 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 177005071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).