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

C23H18F4N4O3S — CID 71137419

IUPACN-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOCc1nc(Nc2ccc(S(=O)(=O)CF)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H18F4N4O3S/c1-34-12-20-30-19-11-14(21-18(23(25,26)27)3-2-10-28-21)4-9-17(19)22(31-20)29-15-5-7-16(8-6-15)35(32,33)13-24/h2-11H,12-13H2,1H3,(H,29,30,31)
InChIKeyGMODSLZRYGLDJJ-UHFFFAOYSA-N
MW506.48 g/mol
LogP5.30
Rot. Bonds7

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

N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 71137419) has the molecular formula C23H18F4N4O3S and a molecular weight of 506.48 g/mol. Its IUPAC name is N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID71137419
Molecular FormulaC23H18F4N4O3S
Molecular Weight506.48 g/mol
Exact Mass506.10
IUPAC NameN-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCOCc1nc(Nc2ccc(S(=O)(=O)CF)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C23H18F4N4O3S/c1-34-12-20-30-19-11-14(21-18(23(25,26)27)3-2-10-28-21)4-9-17(19)22(31-20)29-15-5-7-16(8-6-15)35(32,33)13-24/h2-11H,12-13H2,1H3,(H,29,30,31)
InChIKeyGMODSLZRYGLDJJ-UHFFFAOYSA-N
XLogP5.30
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 71137419) is N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is COCc1nc(Nc2ccc(S(=O)(=O)CF)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is GMODSLZRYGLDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O3S/c1-34-12-20-30-19-11-14(21-18(23(25,26)27)3-2-10-28-21)4-9-17(19)22(31-20)29-15-5-7-16(8-6-15)35(32,33)13-24/h2-11H,12-13H2,1H3,(H,29,30,31).
What are the key properties of N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 506.48 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(fluoromethylsulfonyl)phenyl]-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 71137419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).