2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide

C19H20FN5O2S — CID 90313798

IUPAC2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1cnc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C19H20FN5O2S/c1-19(2,3)25-28(26,27)16-7-5-4-6-14(16)12-8-15(20)17(22-9-12)13-10-23-18(21)24-11-13/h4-11,25H,1-3H3,(H2,21,23,24)
InChIKeyPPXJXQJZJRXYKC-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.00
Rot. Bonds4

About 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide

2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide (PubChem CID 90313798) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide
PubChem CID90313798
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1cnc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C19H20FN5O2S/c1-19(2,3)25-28(26,27)16-7-5-4-6-14(16)12-8-15(20)17(22-9-12)13-10-23-18(21)24-11-13/h4-11,25H,1-3H3,(H2,21,23,24)
InChIKeyPPXJXQJZJRXYKC-UHFFFAOYSA-N
XLogP3.00
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CID 149619121
1-[4-[4-[2-[3-(Diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71456728
hSMG-1 inhibitor 11e
CID 71458574
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
1-Methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71449587
1-Methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71453205
1-Methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71453206
1-[4-[4-[2-[3-(Diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71454944
1-Methyl-3-[4-[4-[2-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71458573
N-[[4-[[[2-(cyclopropylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]cyclohexyl]methyl]-3-fluorobenzenesulfonamide
CID 118716401
4-[(4-Pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347151

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide (CID 90313798) is 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1cnc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is PPXJXQJZJRXYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-19(2,3)25-28(26,27)16-7-5-4-6-14(16)12-8-15(20)17(22-9-12)13-10-23-18(21)24-11-13/h4-11,25H,1-3H3,(H2,21,23,24).
What are the key properties of 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide?
2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 401.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 90313798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).