[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C27H24F3N5O4 — CID 117078546

IUPAC[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cccc3cnc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N5O2.C2HF3O2/c1-17-5-6-19(15-26-17)22-4-2-3-20-16-27-25(29-23(20)22)28-21-9-7-18(8-10-21)24(31)30-11-13-32-14-12-30;3-2(4,5)1(6)7/h2-10,15-16H,11-14H2,1H3,(H,27,28,29);(H,6,7)
InChIKeyQRYASOLIUJIRKT-UHFFFAOYSA-N
MW539.51 g/mol
LogP4.85
Rot. Bonds4

About [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 117078546) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID117078546
Molecular FormulaC27H24F3N5O4
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC Name[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cccc3cnc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N5O2.C2HF3O2/c1-17-5-6-19(15-26-17)22-4-2-3-20-16-27-25(29-23(20)22)28-21-9-7-18(8-10-21)24(31)30-11-13-32-14-12-30;3-2(4,5)1(6)7/h2-10,15-16H,11-14H2,1H3,(H,27,28,29);(H,6,7)
InChIKeyQRYASOLIUJIRKT-UHFFFAOYSA-N
XLogP4.85
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide
CID 24963046
Sgi-1027
CID 24858111
Aminoquinazoline amide, 35
CID 25138148
Type II inhibitor, 2
CID 11518032
N-(2-Methoxyethyl)-4-[(6-Pyridin-4-Ylquinazolin-2-Yl)amino]benzamide
CID 24891645
5-(2-Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide
CID 58829329
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
N-(4-methyl-3-(2-(methylamino)quinazolin-6-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 16086091
1-(2-(4-Methyl-3-(2-(methylamino)quinazolin-6-yl)benzamido)-4-(trifluoromethyl)phenyl)-3-(2-morpholinoethyl)urea
CID 16086107
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086114
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(3-morpholinopropylamino)quinazolin-6-yl)benzamide
CID 16086116

Frequently Asked Questions

What is the IUPAC name of [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 117078546) is [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cccc3cnc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QRYASOLIUJIRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2.C2HF3O2/c1-17-5-6-19(15-26-17)22-4-2-3-20-16-27-25(29-23(20)22)28-21-9-7-18(8-10-21)24(31)30-11-13-32-14-12-30;3-2(4,5)1(6)7/h2-10,15-16H,11-14H2,1H3,(H,27,28,29);(H,6,7).
What are the key properties of [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 539.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).