6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide

C21H16F4N6O2S — CID 175224338

IUPAC6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide
SMILESCC(Nc1ncnc2c(S(N)(=O)=O)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C21H16F4N6O2S/c1-11(14-8-27-20(28-9-14)21(23,24)25)31-19-16-6-13(12-2-4-15(22)5-3-12)7-17(34(26,32)33)18(16)29-10-30-19/h2-11H,1H3,(H2,26,32,33)(H,29,30,31)
InChIKeyKTZPCOAPIKOVAZ-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.07
Rot. Bonds5

About 6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide

6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide (PubChem CID 175224338) has the molecular formula C21H16F4N6O2S and a molecular weight of 492.46 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide
PubChem CID175224338
Molecular FormulaC21H16F4N6O2S
Molecular Weight492.46 g/mol
Exact Mass492.10
IUPAC Name6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide
SMILESCC(Nc1ncnc2c(S(N)(=O)=O)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C21H16F4N6O2S/c1-11(14-8-27-20(28-9-14)21(23,24)25)31-19-16-6-13(12-2-4-15(22)5-3-12)7-17(34(26,32)33)18(16)29-10-30-19/h2-11H,1H3,(H2,26,32,33)(H,29,30,31)
InChIKeyKTZPCOAPIKOVAZ-UHFFFAOYSA-N
XLogP4.07
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazoline-8-sulfonamide
CID 167090391
[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl cyclopropanecarboxylate
CID 175465303
6-(4-fluorophenyl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-8-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine
CID 155340618
2-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone
CID 155340195
2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxy-1-pyrrolidin-1-ylethanone
CID 155340197
6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
CID 175224330
methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate
CID 175465266
4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid
CID 174203920
6-(4-fluorophenyl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 162767932
4-[[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid;hydrochloride
CID 169093083
1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone
CID 167090375
6-(4-fluorophenyl)-4-[1-(6-methyl-3-pyridinyl)ethylamino]quinazolin-8-ol
CID 155728488

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide?
The IUPAC name of 6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide (CID 175224338) is 6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide.
What is the SMILES notation for 6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide?
The canonical SMILES for 6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide is CC(Nc1ncnc2c(S(N)(=O)=O)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide?
The InChIKey is KTZPCOAPIKOVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O2S/c1-11(14-8-27-20(28-9-14)21(23,24)25)31-19-16-6-13(12-2-4-15(22)5-3-12)7-17(34(26,32)33)18(16)29-10-30-19/h2-11H,1H3,(H2,26,32,33)(H,29,30,31).
What are the key properties of 6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide?
6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide has a molecular weight of 492.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazoline-8-sulfonamide is sourced from PubChem (CID 175224338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).