1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide

C21H20FN5O3S — CID 90313492

IUPAC1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)C1
InChIInChI=1S/C21H20FN5O3S/c1-24-20(28)15-11-27(12-15)31(29,30)19-5-3-2-4-17(19)13-6-7-16(18(22)8-13)14-9-25-21(23)26-10-14/h2-10,15H,11-12H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyUNYLFEFUQWZHEU-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.90
Rot. Bonds5

About 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide

1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide (PubChem CID 90313492) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide
PubChem CID90313492
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)C1
InChIInChI=1S/C21H20FN5O3S/c1-24-20(28)15-11-27(12-15)31(29,30)19-5-3-2-4-17(19)13-6-7-16(18(22)8-13)14-9-25-21(23)26-10-14/h2-10,15H,11-12H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyUNYLFEFUQWZHEU-UHFFFAOYSA-N
XLogP1.90
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide (CID 90313492) is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)C1.
What is the InChIKey of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide?
The InChIKey is UNYLFEFUQWZHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-24-20(28)15-11-27(12-15)31(29,30)19-5-3-2-4-17(19)13-6-7-16(18(22)8-13)14-9-25-21(23)26-10-14/h2-10,15H,11-12H2,1H3,(H,24,28)(H2,23,25,26).
What are the key properties of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide?
1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 90313492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).