7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C22H13ClFN5OS — CID 59325592

IUPAC7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESFc1cccc(Nc2ncc3cc(-c4nccs4)c(Oc4ccnc(Cl)c4)cc3n2)c1
InChIInChI=1S/C22H13ClFN5OS/c23-20-10-16(4-5-25-20)30-19-11-18-13(8-17(19)21-26-6-7-31-21)12-27-22(29-18)28-15-3-1-2-14(24)9-15/h1-12H,(H,27,28,29)
InChIKeyMAZSJLHLVOJWGC-UHFFFAOYSA-N
MW449.90 g/mol
LogP6.48
Rot. Bonds5

About 7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine

7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 59325592) has the molecular formula C22H13ClFN5OS and a molecular weight of 449.90 g/mol. Its IUPAC name is 7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound Name7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID59325592
Molecular FormulaC22H13ClFN5OS
Molecular Weight449.90 g/mol
Exact Mass449.05
IUPAC Name7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESFc1cccc(Nc2ncc3cc(-c4nccs4)c(Oc4ccnc(Cl)c4)cc3n2)c1
InChIInChI=1S/C22H13ClFN5OS/c23-20-10-16(4-5-25-20)30-19-11-18-13(8-17(19)21-26-6-7-31-21)12-27-22(29-18)28-15-3-1-2-14(24)9-15/h1-12H,(H,27,28,29)
InChIKeyMAZSJLHLVOJWGC-UHFFFAOYSA-N
XLogP6.48
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of 7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 59325592) is 7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for 7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for 7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine is Fc1cccc(Nc2ncc3cc(-c4nccs4)c(Oc4ccnc(Cl)c4)cc3n2)c1.
What is the InChIKey of 7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is MAZSJLHLVOJWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN5OS/c23-20-10-16(4-5-25-20)30-19-11-18-13(8-17(19)21-26-6-7-31-21)12-27-22(29-18)28-15-3-1-2-14(24)9-15/h1-12H,(H,27,28,29).
What are the key properties of 7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 449.90 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-pyridinyl)oxy]-N-(3-fluorophenyl)-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 59325592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).