1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine

C25H22FN5O2S — CID 175736834

IUPAC1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine
SMILESCc1ccc2c(Nc3cc(S(C)(=O)=O)ccc3F)nccc2c1N1CN=C(N)c2ccccc21
InChIInChI=1S/C25H22FN5O2S/c1-15-7-9-18-17(23(15)31-14-29-24(27)19-5-3-4-6-22(19)31)11-12-28-25(18)30-21-13-16(34(2,32)33)8-10-20(21)26/h3-13H,14H2,1-2H3,(H2,27,29)(H,28,30)
InChIKeyOMJHWIYXAJDVHS-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.64
Rot. Bonds4

About 1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine

1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine (PubChem CID 175736834) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine.

Molecular Properties

Compound Name1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine
PubChem CID175736834
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC Name1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine
SMILESCc1ccc2c(Nc3cc(S(C)(=O)=O)ccc3F)nccc2c1N1CN=C(N)c2ccccc21
InChIInChI=1S/C25H22FN5O2S/c1-15-7-9-18-17(23(15)31-14-29-24(27)19-5-3-4-6-22(19)31)11-12-28-25(18)30-21-13-16(34(2,32)33)8-10-20(21)26/h3-13H,14H2,1-2H3,(H2,27,29)(H,28,30)
InChIKeyOMJHWIYXAJDVHS-UHFFFAOYSA-N
XLogP4.64
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine?
The IUPAC name of 1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine (CID 175736834) is 1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine.
What is the SMILES notation for 1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine?
The canonical SMILES for 1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine is Cc1ccc2c(Nc3cc(S(C)(=O)=O)ccc3F)nccc2c1N1CN=C(N)c2ccccc21.
What is the InChIKey of 1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine?
The InChIKey is OMJHWIYXAJDVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c1-15-7-9-18-17(23(15)31-14-29-24(27)19-5-3-4-6-22(19)31)11-12-28-25(18)30-21-13-16(34(2,32)33)8-10-20(21)26/h3-13H,14H2,1-2H3,(H2,27,29)(H,28,30).
What are the key properties of 1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine?
1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine has a molecular weight of 475.55 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine is sourced from PubChem (CID 175736834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).