[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid

C20H18FN5O3S — CID 89427711

IUPAC[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid
SMILESCc1cc2c(F)c(Nc3ccnc(Nc4cccc(CS(=O)(=O)O)c4)n3)ccc2[nH]1
InChIInChI=1S/C20H18FN5O3S/c1-12-9-15-16(23-12)5-6-17(19(15)21)25-18-7-8-22-20(26-18)24-14-4-2-3-13(10-14)11-30(27,28)29/h2-10,23H,11H2,1H3,(H,27,28,29)(H2,22,24,25,26)
InChIKeySJJLQGLHFMSOOO-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.28
Rot. Bonds6

About [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid

[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid (PubChem CID 89427711) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid
PubChem CID89427711
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid
SMILESCc1cc2c(F)c(Nc3ccnc(Nc4cccc(CS(=O)(=O)O)c4)n3)ccc2[nH]1
InChIInChI=1S/C20H18FN5O3S/c1-12-9-15-16(23-12)5-6-17(19(15)21)25-18-7-8-22-20(26-18)24-14-4-2-3-13(10-14)11-30(27,28)29/h2-10,23H,11H2,1H3,(H,27,28,29)(H2,22,24,25,26)
InChIKeySJJLQGLHFMSOOO-UHFFFAOYSA-N
XLogP4.28
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid with MolForge

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Related Compounds

N-[4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 59823385
2-[1-[[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]ethanol
CID 59823282
1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 71057264
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-amine
CID 71201555
3-[[2-(3-ethylanilino)pyrimidin-4-yl]amino]-4-methylphenol
CID 123833120
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
CID 59823290
methyl 2-[4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]acetate
CID 25104262
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(oxan-4-ylmethoxy)phenyl]pyrimidin-2-amine
CID 59823226
2-N-(3,5-dimethylphenyl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25104267
2-N-(1H-indol-4-yl)-4-N-(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
CID 25103278
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-[(3R)-pyrrolidin-3-yl]oxyphenyl]pyrimidin-2-amine
CID 59823335
3-[[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-2-yl]amino]phenol;2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]methyl]phenol;3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]methyl]phenol;4-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]methyl]phenol;3-[[4-[(2-methyl-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]methyl]phenol;4-[[4-[(2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]methyl]phenol;3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenol;4-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]methyl]phenol
CID 158005298

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid?
The IUPAC name of [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid (CID 89427711) is [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid.
What is the SMILES notation for [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid?
The canonical SMILES for [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid is Cc1cc2c(F)c(Nc3ccnc(Nc4cccc(CS(=O)(=O)O)c4)n3)ccc2[nH]1.
What is the InChIKey of [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid?
The InChIKey is SJJLQGLHFMSOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-12-9-15-16(23-12)5-6-17(19(15)21)25-18-7-8-22-20(26-18)24-14-4-2-3-13(10-14)11-30(27,28)29/h2-10,23H,11H2,1H3,(H,27,28,29)(H2,22,24,25,26).
What are the key properties of [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid?
[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid has a molecular weight of 427.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonic acid is sourced from PubChem (CID 89427711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).