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

C22H15F5N4O2 — CID 117078481

IUPACN-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cccc3cnc(Nc4ccc(F)cc4F)nc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H14F2N4.C2HF3O2/c1-12-5-6-13(10-23-12)16-4-2-3-14-11-24-20(26-19(14)16)25-18-8-7-15(21)9-17(18)22;3-2(4,5)1(6)7/h2-11H,1H3,(H,24,25,26);(H,6,7)
InChIKeyYECZLKMYPWJNJO-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.66
Rot. Bonds3

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

N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078481) has the molecular formula C22H15F5N4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078481
Molecular FormulaC22H15F5N4O2
Molecular Weight462.38 g/mol
Exact Mass462.11
IUPAC NameN-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cccc3cnc(Nc4ccc(F)cc4F)nc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H14F2N4.C2HF3O2/c1-12-5-6-13(10-23-12)16-4-2-3-14-11-24-20(26-19(14)16)25-18-8-7-15(21)9-17(18)22;3-2(4,5)1(6)7/h2-11H,1H3,(H,24,25,26);(H,6,7)
InChIKeyYECZLKMYPWJNJO-UHFFFAOYSA-N
XLogP5.66
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 117078481) is N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cccc3cnc(Nc4ccc(F)cc4F)nc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YECZLKMYPWJNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4.C2HF3O2/c1-12-5-6-13(10-23-12)16-4-2-3-14-11-24-20(26-19(14)16)25-18-8-7-15(21)9-17(18)22;3-2(4,5)1(6)7/h2-11H,1H3,(H,24,25,26);(H,6,7).
What are the key properties of N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 462.38 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).