2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine

C20H15FN6O2S — CID 90313696

IUPAC2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine
SMILESNc1ccnc(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)n1
InChIInChI=1S/C20H15FN6O2S/c21-16-9-12(5-6-14(16)13-10-25-19(23)26-11-13)15-3-1-2-4-17(15)30(28,29)20-24-8-7-18(22)27-20/h1-11H,(H2,22,24,27)(H2,23,25,26)
InChIKeyWKEMRQUOEUFGNS-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.74
Rot. Bonds4

About 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine

2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine (PubChem CID 90313696) has the molecular formula C20H15FN6O2S and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine
PubChem CID90313696
Molecular FormulaC20H15FN6O2S
Molecular Weight422.45 g/mol
Exact Mass422.10
IUPAC Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine
SMILESNc1ccnc(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)n1
InChIInChI=1S/C20H15FN6O2S/c21-16-9-12(5-6-14(16)13-10-25-19(23)26-11-13)15-3-1-2-4-17(15)30(28,29)20-24-8-7-18(22)27-20/h1-11H,(H2,22,24,27)(H2,23,25,26)
InChIKeyWKEMRQUOEUFGNS-UHFFFAOYSA-N
XLogP2.74
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine?
The IUPAC name of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine (CID 90313696) is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine.
What is the SMILES notation for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine?
The canonical SMILES for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine is Nc1ccnc(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)n1.
What is the InChIKey of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine?
The InChIKey is WKEMRQUOEUFGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O2S/c21-16-9-12(5-6-14(16)13-10-25-19(23)26-11-13)15-3-1-2-4-17(15)30(28,29)20-24-8-7-18(22)27-20/h1-11H,(H2,22,24,27)(H2,23,25,26).
What are the key properties of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine?
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine has a molecular weight of 422.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylpyrimidin-4-amine is sourced from PubChem (CID 90313696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).