4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine

C22H29FN4O2S — CID 89014631

IUPAC4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)Nc1nc(-c2cc(OC(C)(C)C)c3ccc(OCCNCF)cc3n2)cs1
InChIInChI=1S/C22H29FN4O2S/c1-14(2)25-21-27-19(12-30-21)18-11-20(29-22(3,4)5)16-7-6-15(10-17(16)26-18)28-9-8-24-13-23/h6-7,10-12,14,24H,8-9,13H2,1-5H3,(H,25,27)
InChIKeyVAEUIEBFJWZEOP-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.25
Rot. Bonds9

About 4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine

4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 89014631) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
PubChem CID89014631
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC Name4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)Nc1nc(-c2cc(OC(C)(C)C)c3ccc(OCCNCF)cc3n2)cs1
InChIInChI=1S/C22H29FN4O2S/c1-14(2)25-21-27-19(12-30-21)18-11-20(29-22(3,4)5)16-7-6-15(10-17(16)26-18)28-9-8-24-13-23/h6-7,10-12,14,24H,8-9,13H2,1-5H3,(H,25,27)
InChIKeyVAEUIEBFJWZEOP-UHFFFAOYSA-N
XLogP5.25
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine (CID 89014631) is 4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine is CC(C)Nc1nc(-c2cc(OC(C)(C)C)c3ccc(OCCNCF)cc3n2)cs1.
What is the InChIKey of 4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is VAEUIEBFJWZEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-14(2)25-21-27-19(12-30-21)18-11-20(29-22(3,4)5)16-7-6-15(10-17(16)26-18)28-9-8-24-13-23/h6-7,10-12,14,24H,8-9,13H2,1-5H3,(H,25,27).
What are the key properties of 4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 432.57 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-(fluoromethylamino)ethoxy]-4-[(2-methylpropan-2-yl)oxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 89014631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).