9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

C23H24FN7OS — CID 118357996

IUPAC9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILESCc1ccc(Nc2ncnc3ccc4nc(/C(N)=N/CCN5CCOCC5)sc4c23)c(F)c1
InChIInChI=1S/C23H24FN7OS/c1-14-2-3-16(15(24)12-14)29-22-19-17(27-13-28-22)4-5-18-20(19)33-23(30-18)21(25)26-6-7-31-8-10-32-11-9-31/h2-5,12-13H,6-11H2,1H3,(H2,25,26)(H,27,28,29)
InChIKeyJGAFZGXJVVNPMC-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.47
Rot. Bonds6

About 9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (PubChem CID 118357996) has the molecular formula C23H24FN7OS and a molecular weight of 465.56 g/mol. Its IUPAC name is 9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

Molecular Properties

Compound Name9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
PubChem CID118357996
Molecular FormulaC23H24FN7OS
Molecular Weight465.56 g/mol
Exact Mass465.17
IUPAC Name9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILESCc1ccc(Nc2ncnc3ccc4nc(/C(N)=N/CCN5CCOCC5)sc4c23)c(F)c1
InChIInChI=1S/C23H24FN7OS/c1-14-2-3-16(15(24)12-14)29-22-19-17(27-13-28-22)4-5-18-20(19)33-23(30-18)21(25)26-6-7-31-8-10-32-11-9-31/h2-5,12-13H,6-11H2,1H3,(H2,25,26)(H,27,28,29)
InChIKeyJGAFZGXJVVNPMC-UHFFFAOYSA-N
XLogP3.47
TPSA101.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The IUPAC name of 9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (CID 118357996) is 9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.
What is the SMILES notation for 9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The canonical SMILES for 9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is Cc1ccc(Nc2ncnc3ccc4nc(/C(N)=N/CCN5CCOCC5)sc4c23)c(F)c1.
What is the InChIKey of 9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The InChIKey is JGAFZGXJVVNPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7OS/c1-14-2-3-16(15(24)12-14)29-22-19-17(27-13-28-22)4-5-18-20(19)33-23(30-18)21(25)26-6-7-31-8-10-32-11-9-31/h2-5,12-13H,6-11H2,1H3,(H2,25,26)(H,27,28,29).
What are the key properties of 9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide has a molecular weight of 465.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is sourced from PubChem (CID 118357996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).