2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline

C22H22FN3S — CID 135153045

IUPAC2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline
SMILESCSc1nc(C2=NC(C)(C)C(C)(C)c3cc(F)ccc32)nc2ccccc12
InChIInChI=1S/C22H22FN3S/c1-21(2)16-12-13(23)10-11-14(16)18(26-22(21,3)4)19-24-17-9-7-6-8-15(17)20(25-19)27-5/h6-12H,1-5H3
InChIKeyRIFMNMHRAGQETG-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.40
Rot. Bonds2

About 2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline

2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline (PubChem CID 135153045) has the molecular formula C22H22FN3S and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline.

Molecular Properties

Compound Name2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline
PubChem CID135153045
Molecular FormulaC22H22FN3S
Molecular Weight379.50 g/mol
Exact Mass379.15
IUPAC Name2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline
SMILESCSc1nc(C2=NC(C)(C)C(C)(C)c3cc(F)ccc32)nc2ccccc12
InChIInChI=1S/C22H22FN3S/c1-21(2)16-12-13(23)10-11-14(16)18(26-22(21,3)4)19-24-17-9-7-6-8-15(17)20(25-19)27-5/h6-12H,1-5H3
InChIKeyRIFMNMHRAGQETG-UHFFFAOYSA-N
XLogP5.40
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135153202
1-(4-methoxyquinolin-2-yl)-3,3,4,4-tetramethylisoquinoline
CID 135152438
7-fluoro-1-imidazo[1,2-a]pyridin-3-yl-3,3,4,4-tetramethylisoquinoline
CID 135306264
2-ethyl-4-methylsulfanylquinazoline
CID 11615390
5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 138617281
4-(4-fluoro-2-methylphenyl)-2-(6-methyl-2-pyridinyl)quinazoline
CID 67701490
3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135153031
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
[2-(2,4-difluorophenyl)quinazolin-4-yl]hydrazine
CID 62241786
4-(difluoromethoxy)-2-(4-fluoro-2-methylphenyl)quinazoline
CID 162404266
4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline
CID 153306171
2-fluoro-11H-indeno[1,2-b]quinoline-10-carboxylic acid
CID 116531149

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline?
The IUPAC name of 2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline (CID 135153045) is 2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline.
What is the SMILES notation for 2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline?
The canonical SMILES for 2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline is CSc1nc(C2=NC(C)(C)C(C)(C)c3cc(F)ccc32)nc2ccccc12.
What is the InChIKey of 2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline?
The InChIKey is RIFMNMHRAGQETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3S/c1-21(2)16-12-13(23)10-11-14(16)18(26-22(21,3)4)19-24-17-9-7-6-8-15(17)20(25-19)27-5/h6-12H,1-5H3.
What are the key properties of 2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline?
2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline has a molecular weight of 379.50 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline is sourced from PubChem (CID 135153045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).