5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine

C20H15F4N5S — CID 89054506

IUPAC5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine
SMILESFc1cc2cc(-c3cnc(NCCCc4cnc(C(F)(F)F)nc4)s3)ccc2cn1
InChIInChI=1S/C20H15F4N5S/c21-17-7-15-6-13(3-4-14(15)10-26-17)16-11-29-19(30-16)25-5-1-2-12-8-27-18(28-9-12)20(22,23)24/h3-4,6-11H,1-2,5H2,(H,25,29)
InChIKeyFMTICZYCHPOARB-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.35
Rot. Bonds6

About 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine

5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine (PubChem CID 89054506) has the molecular formula C20H15F4N5S and a molecular weight of 433.43 g/mol. Its IUPAC name is 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine
PubChem CID89054506
Molecular FormulaC20H15F4N5S
Molecular Weight433.43 g/mol
Exact Mass433.10
IUPAC Name5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine
SMILESFc1cc2cc(-c3cnc(NCCCc4cnc(C(F)(F)F)nc4)s3)ccc2cn1
InChIInChI=1S/C20H15F4N5S/c21-17-7-15-6-13(3-4-14(15)10-26-17)16-11-29-19(30-16)25-5-1-2-12-8-27-18(28-9-12)20(22,23)24/h3-4,6-11H,1-2,5H2,(H,25,29)
InChIKeyFMTICZYCHPOARB-UHFFFAOYSA-N
XLogP5.35
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine (CID 89054506) is 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine is Fc1cc2cc(-c3cnc(NCCCc4cnc(C(F)(F)F)nc4)s3)ccc2cn1.
What is the InChIKey of 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine?
The InChIKey is FMTICZYCHPOARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5S/c21-17-7-15-6-13(3-4-14(15)10-26-17)16-11-29-19(30-16)25-5-1-2-12-8-27-18(28-9-12)20(22,23)24/h3-4,6-11H,1-2,5H2,(H,25,29).
What are the key properties of 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine?
5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine has a molecular weight of 433.43 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 89054506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).