2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C23H19F3N4O3S — CID 22030435

IUPAC2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOCc1nc(Nc2ccc(S(C)(=O)=O)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H19F3N4O3S/c1-33-13-20-29-19-12-14(21-18(23(24,25)26)4-3-11-27-21)5-10-17(19)22(30-20)28-15-6-8-16(9-7-15)34(2,31)32/h3-12H,13H2,1-2H3,(H,28,29,30)
InChIKeyLURYJNAPVPYRQI-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.00
Rot. Bonds6

About 2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 22030435) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID22030435
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOCc1nc(Nc2ccc(S(C)(=O)=O)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H19F3N4O3S/c1-33-13-20-29-19-12-14(21-18(23(24,25)26)4-3-11-27-21)5-10-17(19)22(30-20)28-15-6-8-16(9-7-15)34(2,31)32/h3-12H,13H2,1-2H3,(H,28,29,30)
InChIKeyLURYJNAPVPYRQI-UHFFFAOYSA-N
XLogP5.00
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 22030435) is 2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is COCc1nc(Nc2ccc(S(C)(=O)=O)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of 2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is LURYJNAPVPYRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-33-13-20-29-19-12-14(21-18(23(24,25)26)4-3-11-27-21)5-10-17(19)22(30-20)28-15-6-8-16(9-7-15)34(2,31)32/h3-12H,13H2,1-2H3,(H,28,29,30).
What are the key properties of 2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 488.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-(4-methylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).