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

C20H19FN4O3S — CID 90314595

IUPAC2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide
SMILESCC(C)(C(N)=O)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C20H19FN4O3S/c1-20(2,18(22)26)29(27,28)17-6-4-3-5-15(17)12-7-8-14(16(21)9-12)13-10-24-19(23)25-11-13/h3-11H,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyACUXEELYFHTRNA-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.57
Rot. Bonds5

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

2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide (PubChem CID 90314595) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide
PubChem CID90314595
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide
SMILESCC(C)(C(N)=O)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C20H19FN4O3S/c1-20(2,18(22)26)29(27,28)17-6-4-3-5-15(17)12-7-8-14(16(21)9-12)13-10-24-19(23)25-11-13/h3-11H,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyACUXEELYFHTRNA-UHFFFAOYSA-N
XLogP2.57
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-methylpropanamide?
The IUPAC name of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide (CID 90314595) is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide.
What is the SMILES notation for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide?
The canonical SMILES for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide is CC(C)(C(N)=O)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-methylpropanamide?
The InChIKey is ACUXEELYFHTRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-20(2,18(22)26)29(27,28)17-6-4-3-5-15(17)12-7-8-14(16(21)9-12)13-10-24-19(23)25-11-13/h3-11H,1-2H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide?
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide has a molecular weight of 414.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 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-methylpropanamide is sourced from PubChem (CID 90314595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).