1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C23H24F3N5O3 — CID 117078533

IUPAC1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(Nc2ncc3cccc(-c4ccc(C)nc4)c3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c1-14-6-7-16(12-22-14)19-5-3-4-17-13-23-21(25-20(17)19)24-18-8-10-26(11-9-18)15(2)27;3-2(4,5)1(6)7/h3-7,12-13,18H,8-11H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyMCEBQZLSOKONJU-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.06
Rot. Bonds3

About 1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117078533) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID117078533
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(Nc2ncc3cccc(-c4ccc(C)nc4)c3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c1-14-6-7-16(12-22-14)19-5-3-4-17-13-23-21(25-20(17)19)24-18-8-10-26(11-9-18)15(2)27;3-2(4,5)1(6)7/h3-7,12-13,18H,8-11H2,1-2H3,(H,23,24,25);(H,6,7)
InChIKeyMCEBQZLSOKONJU-UHFFFAOYSA-N
XLogP4.06
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 117078533) is 1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(Nc2ncc3cccc(-c4ccc(C)nc4)c3n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MCEBQZLSOKONJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.C2HF3O2/c1-14-6-7-16(12-22-14)19-5-3-4-17-13-23-21(25-20(17)19)24-18-8-10-26(11-9-18)15(2)27;3-2(4,5)1(6)7/h3-7,12-13,18H,8-11H2,1-2H3,(H,23,24,25);(H,6,7).
What are the key properties of 1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 475.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).