1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid

C34H31F6N9O5S — CID 146223758

IUPAC1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc(CN)cn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C33H30F3N9O2.CHF3O3S/c1-42-28-19-38-26-6-3-21(22-4-8-29(47-2)39-18-22)13-24(26)30(28)45(32(42)46)23-5-7-27(25(14-23)33(34,35)36)43-9-11-44(12-10-43)31-40-16-20(15-37)17-41-31;2-1(3,4)8(5,6)7/h3-8,13-14,16-19H,9-12,15,37H2,1-2H3;(H,5,6,7)
InChIKeyATSNVFDTWLIAOZ-UHFFFAOYSA-N
MW791.74 g/mol
LogP4.94
Rot. Bonds6

About 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid

1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid (PubChem CID 146223758) has the molecular formula C34H31F6N9O5S and a molecular weight of 791.74 g/mol. Its IUPAC name is 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid
PubChem CID146223758
Molecular FormulaC34H31F6N9O5S
Molecular Weight791.74 g/mol
Exact Mass791.21
IUPAC Name1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid
SMILESCOc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc(CN)cn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C33H30F3N9O2.CHF3O3S/c1-42-28-19-38-26-6-3-21(22-4-8-29(47-2)39-18-22)13-24(26)30(28)45(32(42)46)23-5-7-27(25(14-23)33(34,35)36)43-9-11-44(12-10-43)31-40-16-20(15-37)17-41-31;2-1(3,4)8(5,6)7/h3-8,13-14,16-19H,9-12,15,37H2,1-2H3;(H,5,6,7)
InChIKeyATSNVFDTWLIAOZ-UHFFFAOYSA-N
XLogP4.94
TPSA174.59 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.74
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

BGT-226 free base
CID 11978790
Bgt226
CID 57336745
8-(6-Methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one
CID 133053811
4-[7-Fluoro-8-(2-fluoro-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidine-1-carboxamide
CID 117876558
4-[7-Fluoro-8-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidine-1-carboxamide
CID 117890298
4-[7-Fluoro-8-[2-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxamide
CID 117890474
8-(6-methoxypyridin-3-yl)-3-methyl-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]quinolin-2(3H)-one maleate
CID 66870970
Ktc2hlr3RE
CID 167528083
8-(6-Methoxy-3-pyridinyl)-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 172465447
US20250145589, Example 98
CID 176071962
US20250145589, Example 44
CID 176072011
8-(2,6-Dimethoxy-pyridin-3-yl)-3-methyl-1-(4-[1,2,4]triazol-1-yl-3-trifluoromethyl-phenyl)-1,3-dihydro-imidazo[4,5-c]quinolin-2-one
CID 11977544

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid?
The IUPAC name of 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid (CID 146223758) is 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid?
The canonical SMILES for 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid is COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(c5ncc(CN)cn5)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid?
The InChIKey is ATSNVFDTWLIAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N9O2.CHF3O3S/c1-42-28-19-38-26-6-3-21(22-4-8-29(47-2)39-18-22)13-24(26)30(28)45(32(42)46)23-5-7-27(25(14-23)33(34,35)36)43-9-11-44(12-10-43)31-40-16-20(15-37)17-41-31;2-1(3,4)8(5,6)7/h3-8,13-14,16-19H,9-12,15,37H2,1-2H3;(H,5,6,7).
What are the key properties of 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid?
1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid has a molecular weight of 791.74 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one;trifluoromethanesulfonic acid is sourced from PubChem (CID 146223758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).