6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine

C21H17FN4O2S — CID 71180643

IUPAC6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3ccc(S(C)(=O)=O)cc3F)cc12
InChIInChI=1S/C21H17FN4O2S/c1-23-21-17-10-13(16-7-6-15(11-18(16)22)29(2,27)28)5-8-19(17)25-20(26-21)14-4-3-9-24-12-14/h3-12H,1-2H3,(H,23,25,26)
InChIKeyDXRSSMUDKGUHEO-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.94
Rot. Bonds4

About 6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine

6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71180643) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound Name6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71180643
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
SMILESCNc1nc(-c2cccnc2)nc2ccc(-c3ccc(S(C)(=O)=O)cc3F)cc12
InChIInChI=1S/C21H17FN4O2S/c1-23-21-17-10-13(16-7-6-15(11-18(16)22)29(2,27)28)5-8-19(17)25-20(26-21)14-4-3-9-24-12-14/h3-12H,1-2H3,(H,23,25,26)
InChIKeyDXRSSMUDKGUHEO-UHFFFAOYSA-N
XLogP3.94
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of 6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine (CID 71180643) is 6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for 6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for 6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine is CNc1nc(-c2cccnc2)nc2ccc(-c3ccc(S(C)(=O)=O)cc3F)cc12.
What is the InChIKey of 6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is DXRSSMUDKGUHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-23-21-17-10-13(16-7-6-15(11-18(16)22)29(2,27)28)5-8-19(17)25-20(26-21)14-4-3-9-24-12-14/h3-12H,1-2H3,(H,23,25,26).
What are the key properties of 6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine?
6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 408.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71180643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).