3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C22H24F3N5O6S2 — CID 67324858

IUPAC3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2cc(NCc3cc(S(N)(=O)=O)ccc3SC)ncn2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O4S2.C2HF3O2/c1-28-16-6-4-14(9-17(16)29-2)25-20-10-19(23-12-24-20)22-11-13-8-15(31(21,26)27)5-7-18(13)30-3;3-2(4,5)1(6)7/h4-10,12H,11H2,1-3H3,(H2,21,26,27)(H2,22,23,24,25);(H,6,7)
InChIKeyMNAAZIKTIDBMOG-UHFFFAOYSA-N
MW575.59 g/mol
LogP3.85
Rot. Bonds9

About 3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid

3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67324858) has the molecular formula C22H24F3N5O6S2 and a molecular weight of 575.59 g/mol. Its IUPAC name is 3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67324858
Molecular FormulaC22H24F3N5O6S2
Molecular Weight575.59 g/mol
Exact Mass575.11
IUPAC Name3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2cc(NCc3cc(S(N)(=O)=O)ccc3SC)ncn2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O4S2.C2HF3O2/c1-28-16-6-4-14(9-17(16)29-2)25-20-10-19(23-12-24-20)22-11-13-8-15(31(21,26)27)5-7-18(13)30-3;3-2(4,5)1(6)7/h4-10,12H,11H2,1-3H3,(H2,21,26,27)(H2,22,23,24,25);(H,6,7)
InChIKeyMNAAZIKTIDBMOG-UHFFFAOYSA-N
XLogP3.85
TPSA165.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
CID 67324621
3-[[[6-(3-chloro-4-cyanoanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
CID 67324793
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234
4-N-(3,4-difluorophenyl)-6-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112866560
4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864034
4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine
CID 162160689
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862613
4-N-(3,4-dimethoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80759827
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862591
4-N-(3,4-dimethoxyphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112861116
4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862603

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 67324858) is 3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(Nc2cc(NCc3cc(S(N)(=O)=O)ccc3SC)ncn2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MNAAZIKTIDBMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2.C2HF3O2/c1-28-16-6-4-14(9-17(16)29-2)25-20-10-19(23-12-24-20)22-11-13-8-15(31(21,26)27)5-7-18(13)30-3;3-2(4,5)1(6)7/h4-10,12H,11H2,1-3H3,(H2,21,26,27)(H2,22,23,24,25);(H,6,7).
What are the key properties of 3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.59 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67324858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).