6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine

C18H14FN5O3S — CID 45483603

IUPAC6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine
SMILESCS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3ccn[nH]3)c2c1
InChIInChI=1S/C18H14FN5O3S/c1-28(25,26)15-4-2-3-13(19)17(15)27-11-5-6-14-12(9-11)18(21-10-20-14)23-16-7-8-22-24-16/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyRXGYMTMITMREME-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.43
Rot. Bonds5

About 6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine

6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine (PubChem CID 45483603) has the molecular formula C18H14FN5O3S and a molecular weight of 399.41 g/mol. Its IUPAC name is 6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine
PubChem CID45483603
Molecular FormulaC18H14FN5O3S
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC Name6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine
SMILESCS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3ccn[nH]3)c2c1
InChIInChI=1S/C18H14FN5O3S/c1-28(25,26)15-4-2-3-13(19)17(15)27-11-5-6-14-12(9-11)18(21-10-20-14)23-16-7-8-22-24-16/h2-10H,1H3,(H2,20,21,22,23,24)
InChIKeyRXGYMTMITMREME-UHFFFAOYSA-N
XLogP3.43
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine?
The IUPAC name of 6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine (CID 45483603) is 6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine.
What is the SMILES notation for 6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine?
The canonical SMILES for 6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine is CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3ccn[nH]3)c2c1.
What is the InChIKey of 6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine?
The InChIKey is RXGYMTMITMREME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3S/c1-28(25,26)15-4-2-3-13(19)17(15)27-11-5-6-14-12(9-11)18(21-10-20-14)23-16-7-8-22-24-16/h2-10H,1H3,(H2,20,21,22,23,24).
What are the key properties of 6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine?
6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine has a molecular weight of 399.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-6-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)quinazolin-4-amine is sourced from PubChem (CID 45483603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).