1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid

C25H28F3N5O3 — CID 175450680

IUPAC1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(N)cc3)c3c(N)ncnc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O.C2HF3O2/c1-14(2)23(29)28-9-7-15(8-10-28)17-11-19(16-3-5-18(24)6-4-16)21-20(12-17)26-13-27-22(21)25;3-2(4,5)1(6)7/h3-6,11-15H,7-10,24H2,1-2H3,(H2,25,26,27);(H,6,7)
InChIKeyGLJHJUADKGGDHC-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.46
Rot. Bonds3

About 1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid

1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 175450680) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID175450680
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(N)cc3)c3c(N)ncnc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O.C2HF3O2/c1-14(2)23(29)28-9-7-15(8-10-28)17-11-19(16-3-5-18(24)6-4-16)21-20(12-17)26-13-27-22(21)25;3-2(4,5)1(6)7/h3-6,11-15H,7-10,24H2,1-2H3,(H2,25,26,27);(H,6,7)
InChIKeyGLJHJUADKGGDHC-UHFFFAOYSA-N
XLogP4.46
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid (CID 175450680) is 1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CCC(c2cc(-c3ccc(N)cc3)c3c(N)ncnc3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is GLJHJUADKGGDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O.C2HF3O2/c1-14(2)23(29)28-9-7-15(8-10-28)17-11-19(16-3-5-18(24)6-4-16)21-20(12-17)26-13-27-22(21)25;3-2(4,5)1(6)7/h3-6,11-15H,7-10,24H2,1-2H3,(H2,25,26,27);(H,6,7).
What are the key properties of 1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 503.53 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-5-(4-aminophenyl)quinazolin-7-yl]piperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175450680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).