N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

C22H16F4N4O2 — CID 117078479

IUPACN-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cccc3cnc(Nc4ccc(F)cc4)nc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15FN4.C2HF3O2/c1-13-5-6-14(11-22-13)18-4-2-3-15-12-23-20(25-19(15)18)24-17-9-7-16(21)8-10-17;3-2(4,5)1(6)7/h2-12H,1H3,(H,23,24,25);(H,6,7)
InChIKeyXVIDTNKHKNZZFS-UHFFFAOYSA-N
MW444.39 g/mol
LogP5.52
Rot. Bonds3

About N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078479) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078479
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC NameN-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cccc3cnc(Nc4ccc(F)cc4)nc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H15FN4.C2HF3O2/c1-13-5-6-14(11-22-13)18-4-2-3-15-12-23-20(25-19(15)18)24-17-9-7-16(21)8-10-17;3-2(4,5)1(6)7/h2-12H,1H3,(H,23,24,25);(H,6,7)
InChIKeyXVIDTNKHKNZZFS-UHFFFAOYSA-N
XLogP5.52
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 117078479) is N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cccc3cnc(Nc4ccc(F)cc4)nc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XVIDTNKHKNZZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4.C2HF3O2/c1-13-5-6-14(11-22-13)18-4-2-3-15-12-23-20(25-19(15)18)24-17-9-7-16(21)8-10-17;3-2(4,5)1(6)7/h2-12H,1H3,(H,23,24,25);(H,6,7).
What are the key properties of N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 444.39 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).