[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid

C16H16FN5O2S — CID 175256739

IUPAC[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid
SMILESCc1ncc(-c2nc(Nc3ccc(CS(=O)O)cc3)ncc2F)n1C
InChIInChI=1S/C16H16FN5O2S/c1-10-18-8-14(22(10)2)15-13(17)7-19-16(21-15)20-12-5-3-11(4-6-12)9-25(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeySFVGFQQBIQZYMC-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.79
Rot. Bonds5

About [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid

[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid (PubChem CID 175256739) has the molecular formula C16H16FN5O2S and a molecular weight of 361.40 g/mol. Its IUPAC name is [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid
PubChem CID175256739
Molecular FormulaC16H16FN5O2S
Molecular Weight361.40 g/mol
Exact Mass361.10
IUPAC Name[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid
SMILESCc1ncc(-c2nc(Nc3ccc(CS(=O)O)cc3)ncc2F)n1C
InChIInChI=1S/C16H16FN5O2S/c1-10-18-8-14(22(10)2)15-13(17)7-19-16(21-15)20-12-5-3-11(4-6-12)9-25(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeySFVGFQQBIQZYMC-UHFFFAOYSA-N
XLogP2.79
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylimidazol-4-yl)-5-fluoro-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine;hydrochloride
CID 16665248
5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
CID 16665251
lithium;2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid;hydride
CID 173083328
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075
N-[4-[(4-cyclobutyl-1,4-diazepan-1-yl)methyl]phenyl]-5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
CID 123533437
N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 68973871
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride
CID 68973877
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 68973664
[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 67037200
1-[4-[2-fluoro-4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11396903
4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde
CID 59774766
1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-2-methylphenyl]piperazin-1-yl]ethanone
CID 68686334

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid?
The IUPAC name of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid (CID 175256739) is [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid is Cc1ncc(-c2nc(Nc3ccc(CS(=O)O)cc3)ncc2F)n1C.
What is the InChIKey of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid?
The InChIKey is SFVGFQQBIQZYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S/c1-10-18-8-14(22(10)2)15-13(17)7-19-16(21-15)20-12-5-3-11(4-6-12)9-25(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H,19,20,21).
What are the key properties of [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid?
[4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid has a molecular weight of 361.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,3-dimethylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]methanesulfinic acid is sourced from PubChem (CID 175256739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).