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

C22H21ClFN7OS — CID 71529668

IUPAC9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILESN/C(=N\CCN1CCOCC1)c1nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2s1
InChIInChI=1S/C22H21ClFN7OS/c23-14-11-13(1-2-15(14)24)29-21-18-16(27-12-28-21)3-4-17-19(18)33-22(30-17)20(25)26-5-6-31-7-9-32-10-8-31/h1-4,11-12H,5-10H2,(H2,25,26)(H,27,28,29)
InChIKeyFJEZPZIGTZUDAP-UHFFFAOYSA-N
MW485.98 g/mol
LogP3.81
Rot. Bonds6

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

9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (PubChem CID 71529668) has the molecular formula C22H21ClFN7OS and a molecular weight of 485.98 g/mol. Its IUPAC name is 9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

Molecular Properties

Compound Name9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
PubChem CID71529668
Molecular FormulaC22H21ClFN7OS
Molecular Weight485.98 g/mol
Exact Mass485.12
IUPAC Name9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILESN/C(=N\CCN1CCOCC1)c1nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2s1
InChIInChI=1S/C22H21ClFN7OS/c23-14-11-13(1-2-15(14)24)29-21-18-16(27-12-28-21)3-4-17-19(18)33-22(30-17)20(25)26-5-6-31-7-9-32-10-8-31/h1-4,11-12H,5-10H2,(H2,25,26)(H,27,28,29)
InChIKeyFJEZPZIGTZUDAP-UHFFFAOYSA-N
XLogP3.81
TPSA101.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 53.81
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-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The IUPAC name of 9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (CID 71529668) is 9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.
What is the SMILES notation for 9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The canonical SMILES for 9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is N/C(=N\CCN1CCOCC1)c1nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2s1.
What is the InChIKey of 9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The InChIKey is FJEZPZIGTZUDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7OS/c23-14-11-13(1-2-15(14)24)29-21-18-16(27-12-28-21)3-4-17-19(18)33-22(30-17)20(25)26-5-6-31-7-9-32-10-8-31/h1-4,11-12H,5-10H2,(H2,25,26)(H,27,28,29).
What are the key properties of 9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide has a molecular weight of 485.98 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is sourced from PubChem (CID 71529668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).