N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C22H14F3N5S — CID 10225053

IUPACN-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(Nc2[nH]ncc2-c2cccs2)c2ccccc2n1
InChIInChI=1S/C22H14F3N5S/c23-22(24,25)16-8-3-1-6-13(16)19-27-17-9-4-2-7-14(17)20(28-19)29-21-15(12-26-30-21)18-10-5-11-31-18/h1-12H,(H2,26,27,28,29,30)
InChIKeyXFOBQAFWQVMUDK-UHFFFAOYSA-N
MW437.45 g/mol
LogP6.51
Rot. Bonds4

About N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 10225053) has the molecular formula C22H14F3N5S and a molecular weight of 437.45 g/mol. Its IUPAC name is N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID10225053
Molecular FormulaC22H14F3N5S
Molecular Weight437.45 g/mol
Exact Mass437.09
IUPAC NameN-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1ccccc1-c1nc(Nc2[nH]ncc2-c2cccs2)c2ccccc2n1
InChIInChI=1S/C22H14F3N5S/c23-22(24,25)16-8-3-1-6-13(16)19-27-17-9-4-2-7-14(17)20(28-19)29-21-15(12-26-30-21)18-10-5-11-31-18/h1-12H,(H2,26,27,28,29,30)
InChIKeyXFOBQAFWQVMUDK-UHFFFAOYSA-N
XLogP6.51
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 10225053) is N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is FC(F)(F)c1ccccc1-c1nc(Nc2[nH]ncc2-c2cccs2)c2ccccc2n1.
What is the InChIKey of N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is XFOBQAFWQVMUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5S/c23-22(24,25)16-8-3-1-6-13(16)19-27-17-9-4-2-7-14(17)20(28-19)29-21-15(12-26-30-21)18-10-5-11-31-18/h1-12H,(H2,26,27,28,29,30).
What are the key properties of N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 437.45 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-thiophen-2-yl-1H-pyrazol-5-yl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 10225053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).