N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine

C20H18FN5O3S — CID 11690454

IUPACN-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine
SMILESCCn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1
InChIInChI=1S/C20H18FN5O3S/c1-3-26-10-9-18(25-26)24-20-14-11-13(7-8-16(14)22-12-23-20)29-19-15(21)5-4-6-17(19)30(2,27)28/h4-12H,3H2,1-2H3,(H,22,23,24,25)
InChIKeyCKHWLHPHVXMPHI-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.92
Rot. Bonds6

About N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine

N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine (PubChem CID 11690454) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine
PubChem CID11690454
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC NameN-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine
SMILESCCn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1
InChIInChI=1S/C20H18FN5O3S/c1-3-26-10-9-18(25-26)24-20-14-11-13(7-8-16(14)22-12-23-20)29-19-15(21)5-4-6-17(19)30(2,27)28/h4-12H,3H2,1-2H3,(H,22,23,24,25)
InChIKeyCKHWLHPHVXMPHI-UHFFFAOYSA-N
XLogP3.92
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine?
The IUPAC name of N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine (CID 11690454) is N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine.
What is the SMILES notation for N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine?
The canonical SMILES for N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine is CCn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1.
What is the InChIKey of N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine?
The InChIKey is CKHWLHPHVXMPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-3-26-10-9-18(25-26)24-20-14-11-13(7-8-16(14)22-12-23-20)29-19-15(21)5-4-6-17(19)30(2,27)28/h4-12H,3H2,1-2H3,(H,22,23,24,25).
What are the key properties of N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine?
N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine has a molecular weight of 427.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-3-yl)-6-(2-fluoro-6-methylsulfonylphenoxy)quinazolin-4-amine is sourced from PubChem (CID 11690454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).