N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine

C26H19FN4S — CID 70789680

IUPACN-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESCSc1ccccc1-c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F
InChIInChI=1S/C26H19FN4S/c1-32-24-9-5-3-6-20(24)19-11-10-18(16-22(19)27)29-26-21-7-2-4-8-23(21)30-25(31-26)17-12-14-28-15-13-17/h2-16H,1H3,(H,29,30,31)
InChIKeyZJJJVZJIMSJXAP-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.96
Rot. Bonds5

About N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine

N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine (PubChem CID 70789680) has the molecular formula C26H19FN4S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine
PubChem CID70789680
Molecular FormulaC26H19FN4S
Molecular Weight438.53 g/mol
Exact Mass438.13
IUPAC NameN-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine
SMILESCSc1ccccc1-c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F
InChIInChI=1S/C26H19FN4S/c1-32-24-9-5-3-6-20(24)19-11-10-18(16-22(19)27)29-26-21-7-2-4-8-23(21)30-25(31-26)17-12-14-28-15-13-17/h2-16H,1H3,(H,29,30,31)
InChIKeyZJJJVZJIMSJXAP-UHFFFAOYSA-N
XLogP6.96
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The IUPAC name of N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine (CID 70789680) is N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine.
What is the SMILES notation for N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The canonical SMILES for N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine is CSc1ccccc1-c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F.
What is the InChIKey of N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
The InChIKey is ZJJJVZJIMSJXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4S/c1-32-24-9-5-3-6-20(24)19-11-10-18(16-22(19)27)29-26-21-7-2-4-8-23(21)30-25(31-26)17-12-14-28-15-13-17/h2-16H,1H3,(H,29,30,31).
What are the key properties of N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine?
N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine has a molecular weight of 438.53 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine is sourced from PubChem (CID 70789680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).