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

C22H16FN5S — CID 70839712

IUPAC2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine
SMILESFCc1ccccc1-c1nc(Nc2[nH]ncc2-c2cccs2)c2ccccc2n1
InChIInChI=1S/C22H16FN5S/c23-12-14-6-1-2-7-15(14)20-25-18-9-4-3-8-16(18)21(26-20)27-22-17(13-24-28-22)19-10-5-11-29-19/h1-11,13H,12H2,(H2,24,25,26,27,28)
InChIKeyPWKSTPAEWNEWFH-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.96
Rot. Bonds5

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

2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine (PubChem CID 70839712) has the molecular formula C22H16FN5S and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine
PubChem CID70839712
Molecular FormulaC22H16FN5S
Molecular Weight401.47 g/mol
Exact Mass401.11
IUPAC Name2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine
SMILESFCc1ccccc1-c1nc(Nc2[nH]ncc2-c2cccs2)c2ccccc2n1
InChIInChI=1S/C22H16FN5S/c23-12-14-6-1-2-7-15(14)20-25-18-9-4-3-8-16(18)21(26-20)27-22-17(13-24-28-22)19-10-5-11-29-19/h1-11,13H,12H2,(H2,24,25,26,27,28)
InChIKeyPWKSTPAEWNEWFH-UHFFFAOYSA-N
XLogP5.96
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine?
The IUPAC name of 2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine (CID 70839712) is 2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine.
What is the SMILES notation for 2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine?
The canonical SMILES for 2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine is FCc1ccccc1-c1nc(Nc2[nH]ncc2-c2cccs2)c2ccccc2n1.
What is the InChIKey of 2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine?
The InChIKey is PWKSTPAEWNEWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5S/c23-12-14-6-1-2-7-15(14)20-25-18-9-4-3-8-16(18)21(26-20)27-22-17(13-24-28-22)19-10-5-11-29-19/h1-11,13H,12H2,(H2,24,25,26,27,28).
What are the key properties of 2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine?
2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine has a molecular weight of 401.47 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(fluoromethyl)phenyl]-N-(4-thiophen-2-yl-1H-pyrazol-5-yl)quinazolin-4-amine is sourced from PubChem (CID 70839712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).