2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile

C20H17FN4O2S — CID 90313082

IUPAC2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile
SMILESCC(C)(C#N)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C20H17FN4O2S/c1-20(2,12-22)28(26,27)18-6-4-3-5-16(18)13-7-8-15(17(21)9-13)14-10-24-19(23)25-11-14/h3-11H,1-2H3,(H2,23,24,25)
InChIKeyIOQCJORZMXXWHZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.61
Rot. Bonds4

About 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile

2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile (PubChem CID 90313082) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile
PubChem CID90313082
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile
SMILESCC(C)(C#N)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C20H17FN4O2S/c1-20(2,12-22)28(26,27)18-6-4-3-5-16(18)13-7-8-15(17(21)9-13)14-10-24-19(23)25-11-14/h3-11H,1-2H3,(H2,23,24,25)
InChIKeyIOQCJORZMXXWHZ-UHFFFAOYSA-N
XLogP3.61
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile?
The IUPAC name of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile (CID 90313082) is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile is CC(C)(C#N)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile?
The InChIKey is IOQCJORZMXXWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-20(2,12-22)28(26,27)18-6-4-3-5-16(18)13-7-8-15(17(21)9-13)14-10-24-19(23)25-11-14/h3-11H,1-2H3,(H2,23,24,25).
What are the key properties of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile?
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile has a molecular weight of 396.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanenitrile is sourced from PubChem (CID 90313082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).