but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

C31H28F3N7O6 — CID 66870126

IUPACbut-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCOc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H24F3N7O2.C4H4O4/c1-35-23-15-32-21-5-3-16(17-13-33-25(39-2)34-14-17)11-19(21)24(23)37(26(35)38)18-4-6-22(20(12-18)27(28,29)30)36-9-7-31-8-10-36;5-3(6)1-2-4(7)8/h3-6,11-15,31H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRQGFKQAUEOWIHQ-UHFFFAOYSA-N
MW651.60 g/mol
LogP3.48
Rot. Bonds6

About but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 66870126) has the molecular formula C31H28F3N7O6 and a molecular weight of 651.60 g/mol. Its IUPAC name is but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Namebut-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
PubChem CID66870126
Molecular FormulaC31H28F3N7O6
Molecular Weight651.60 g/mol
Exact Mass651.21
IUPAC Namebut-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCOc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C27H24F3N7O2.C4H4O4/c1-35-23-15-32-21-5-3-16(17-13-33-25(39-2)34-14-17)11-19(21)24(23)37(26(35)38)18-4-6-22(20(12-18)27(28,29)30)36-9-7-31-8-10-36;5-3(6)1-2-4(7)8/h3-6,11-15,31H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRQGFKQAUEOWIHQ-UHFFFAOYSA-N
XLogP3.48
TPSA164.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.60
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bgt226
CID 57336745
8-(6-Aminopyridin-3-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 89509300
N-[5-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridin-2-yl]acetamide
CID 118077858
N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-8-yl]pyridin-2-yl]acetamide
CID 118087312
8-(2-aminopyrimidin-5-yl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-2-one
CID 118087324
8-(2-Aminopyrimidin-5-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 118087457
8-(6-Amino-3-pyridinyl)-3-ethyl-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 127046721
3-methyl-8-(6-oxo-1H-pyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 127047838
ATR/mTOR inhibitor SPK98
CID 162667909
N-(2-fluoro-3-(2-((6-(4-methylpiperazin-1-yl)pyridin-3-yl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117909593
Methyl 4-[5-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidine-1-carboxylate
CID 177269574
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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (CID 66870126) is but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is COc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is RQGFKQAUEOWIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2.C4H4O4/c1-35-23-15-32-21-5-3-16(17-13-33-25(39-2)34-14-17)11-19(21)24(23)37(26(35)38)18-4-6-22(20(12-18)27(28,29)30)36-9-7-31-8-10-36;5-3(6)1-2-4(7)8/h3-6,11-15,31H,7-10H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 651.60 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 66870126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).