2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C24H18F6N4O2S — CID 44587705

IUPAC2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCS(=O)(=O)CCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C24H18F6N4O2S/c1-37(35,36)12-10-20-33-19-13-14(21-18(24(28,29)30)3-2-11-31-21)4-9-17(19)22(34-20)32-16-7-5-15(6-8-16)23(25,26)27/h2-9,11,13H,10,12H2,1H3,(H,32,33,34)
InChIKeyNJUWYXPNELFWIZ-UHFFFAOYSA-N
MW540.49 g/mol
LogP6.06
Rot. Bonds6

About 2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 44587705) has the molecular formula C24H18F6N4O2S and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID44587705
Molecular FormulaC24H18F6N4O2S
Molecular Weight540.49 g/mol
Exact Mass540.11
IUPAC Name2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCS(=O)(=O)CCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C24H18F6N4O2S/c1-37(35,36)12-10-20-33-19-13-14(21-18(24(28,29)30)3-2-11-31-21)4-9-17(19)22(34-20)32-16-7-5-15(6-8-16)23(25,26)27/h2-9,11,13H,10,12H2,1H3,(H,32,33,34)
InChIKeyNJUWYXPNELFWIZ-UHFFFAOYSA-N
XLogP6.06
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 44587705) is 2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CS(=O)(=O)CCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is NJUWYXPNELFWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4O2S/c1-37(35,36)12-10-20-33-19-13-14(21-18(24(28,29)30)3-2-11-31-21)4-9-17(19)22(34-20)32-16-7-5-15(6-8-16)23(25,26)27/h2-9,11,13H,10,12H2,1H3,(H,32,33,34).
What are the key properties of 2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 540.49 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethyl)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 44587705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).