2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide

C22H25FN4O3S — CID 90312933

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
SMILESCC(C)(C)[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H25FN4O3S/c1-22(2,3)20(13-28)27-31(29,30)19-7-5-4-6-17(19)14-8-9-16(18(23)10-14)15-11-25-21(24)26-12-15/h4-12,20,27-28H,13H2,1-3H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyGDSOCWJRBURPKK-FQEVSTJZSA-N
MW444.53 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide (PubChem CID 90312933) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
PubChem CID90312933
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide
SMILESCC(C)(C)[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C22H25FN4O3S/c1-22(2,3)20(13-28)27-31(29,30)19-7-5-4-6-17(19)14-8-9-16(18(23)10-14)15-11-25-21(24)26-12-15/h4-12,20,27-28H,13H2,1-3H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyGDSOCWJRBURPKK-FQEVSTJZSA-N
XLogP3.22
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide (CID 90312933) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide is CC(C)(C)[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
The InChIKey is GDSOCWJRBURPKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-22(2,3)20(13-28)27-31(29,30)19-7-5-4-6-17(19)14-8-9-16(18(23)10-14)15-11-25-21(24)26-12-15/h4-12,20,27-28H,13H2,1-3H3,(H2,24,25,26)/t20-/m0/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide has a molecular weight of 444.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90312933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).