2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide

C21H23FN4O3S — CID 90312957

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCO)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C21H23FN4O3S/c1-14(2)26(9-10-27)30(28,29)20-6-4-3-5-18(20)15-7-8-17(19(22)11-15)16-12-24-21(23)25-13-16/h3-8,11-14,27H,9-10H2,1-2H3,(H2,23,24,25)
InChIKeyAZFWRBFJQBQSNO-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.92
Rot. Bonds7

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 90312957) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID90312957
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCO)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C21H23FN4O3S/c1-14(2)26(9-10-27)30(28,29)20-6-4-3-5-18(20)15-7-8-17(19(22)11-15)16-12-24-21(23)25-13-16/h3-8,11-14,27H,9-10H2,1-2H3,(H2,23,24,25)
InChIKeyAZFWRBFJQBQSNO-UHFFFAOYSA-N
XLogP2.92
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
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-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide (CID 90312957) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCO)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is AZFWRBFJQBQSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-14(2)26(9-10-27)30(28,29)20-6-4-3-5-18(20)15-7-8-17(19(22)11-15)16-12-24-21(23)25-13-16/h3-8,11-14,27H,9-10H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 430.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 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-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 90312957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).