7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine

C22H18F3N5OS — CID 67102316

IUPAC7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine
SMILESFc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(F)c1F
InChIInChI=1S/C22H18F3N5OS/c23-16-8-13(9-17(24)20(16)25)29-22-28-11-12-7-15(21-27-5-6-32-21)19(10-18(12)30-22)31-14-1-3-26-4-2-14/h5-11,14,26H,1-4H2,(H,28,29,30)
InChIKeyLNHBAKDTUVXYQZ-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.05
Rot. Bonds5

About 7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine

7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine (PubChem CID 67102316) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine.

Molecular Properties

Compound Name7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine
PubChem CID67102316
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine
SMILESFc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(F)c1F
InChIInChI=1S/C22H18F3N5OS/c23-16-8-13(9-17(24)20(16)25)29-22-28-11-12-7-15(21-27-5-6-32-21)19(10-18(12)30-22)31-14-1-3-26-4-2-14/h5-11,14,26H,1-4H2,(H,28,29,30)
InChIKeyLNHBAKDTUVXYQZ-UHFFFAOYSA-N
XLogP5.05
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine?
The IUPAC name of 7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine (CID 67102316) is 7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine.
What is the SMILES notation for 7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine?
The canonical SMILES for 7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine is Fc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(F)c1F.
What is the InChIKey of 7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine?
The InChIKey is LNHBAKDTUVXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c23-16-8-13(9-17(24)20(16)25)29-22-28-11-12-7-15(21-27-5-6-32-21)19(10-18(12)30-22)31-14-1-3-26-4-2-14/h5-11,14,26H,1-4H2,(H,28,29,30).
What are the key properties of 7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine?
7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine has a molecular weight of 457.48 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)-N-(3,4,5-trifluorophenyl)quinazolin-2-amine is sourced from PubChem (CID 67102316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).