6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide

C20H16FN9O2S — CID 170175499

IUPAC6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cccc(S(N)(=O)=O)n3)nn2)n1
InChIInChI=1S/C20H16FN9O2S/c1-11-12(8-22)4-2-6-14(11)20-26-18(17(21)19(23)27-20)15-10-30(29-28-15)9-13-5-3-7-16(25-13)33(24,31)32/h2-7,10H,9H2,1H3,(H2,23,26,27)(H2,24,31,32)
InChIKeyYPOWNNOYCLJUDR-UHFFFAOYSA-N
MW465.47 g/mol
LogP1.39
Rot. Bonds5

About 6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide

6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide (PubChem CID 170175499) has the molecular formula C20H16FN9O2S and a molecular weight of 465.47 g/mol. Its IUPAC name is 6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide
PubChem CID170175499
Molecular FormulaC20H16FN9O2S
Molecular Weight465.47 g/mol
Exact Mass465.11
IUPAC Name6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cccc(S(N)(=O)=O)n3)nn2)n1
InChIInChI=1S/C20H16FN9O2S/c1-11-12(8-22)4-2-6-14(11)20-26-18(17(21)19(23)27-20)15-10-30(29-28-15)9-13-5-3-7-16(25-13)33(24,31)32/h2-7,10H,9H2,1H3,(H2,23,26,27)(H2,24,31,32)
InChIKeyYPOWNNOYCLJUDR-UHFFFAOYSA-N
XLogP1.39
TPSA179.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 170175502
3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728230
3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728338
3-[4-amino-5-fluoro-6-[1-[[1-(oxan-4-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728355
3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 162349444
3-[4-amino-5-fluoro-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728301
3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile
CID 168728258
6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine
CID 170174620
3-[4-amino-6-[1-[[3-(ethoxymethoxy)-6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728242
3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 168728365
3-[[4-[6-amino-2-(3-ethynyl-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]-1-ethylpyridin-2-one
CID 170174638
2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine
CID 170174669

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide?
The IUPAC name of 6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide (CID 170175499) is 6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide.
What is the SMILES notation for 6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide?
The canonical SMILES for 6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide is Cc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cccc(S(N)(=O)=O)n3)nn2)n1.
What is the InChIKey of 6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide?
The InChIKey is YPOWNNOYCLJUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN9O2S/c1-11-12(8-22)4-2-6-14(11)20-26-18(17(21)19(23)27-20)15-10-30(29-28-15)9-13-5-3-7-16(25-13)33(24,31)32/h2-7,10H,9H2,1H3,(H2,23,26,27)(H2,24,31,32).
What are the key properties of 6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide?
6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide has a molecular weight of 465.47 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide is sourced from PubChem (CID 170175499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).