tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C32H33F3N8O3 — CID 176896340

IUPACtert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCNc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C32H33F3N8O3/c1-31(2,3)46-30(45)42-12-10-41(11-13-42)25-9-7-21(15-23(25)32(33,34)35)43-27-22-14-19(20-16-38-28(36-4)39-17-20)6-8-24(22)37-18-26(27)40(5)29(43)44/h6-9,14-18H,10-13H2,1-5H3,(H,36,38,39)
InChIKeyXMBDDGUCUPNSLX-UHFFFAOYSA-N
MW634.66 g/mol
LogP5.45
Rot. Bonds4

About tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 176896340) has the molecular formula C32H33F3N8O3 and a molecular weight of 634.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID176896340
Molecular FormulaC32H33F3N8O3
Molecular Weight634.66 g/mol
Exact Mass634.26
IUPAC Nametert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCNc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIInChI=1S/C32H33F3N8O3/c1-31(2,3)46-30(45)42-12-10-41(11-13-42)25-9-7-21(15-23(25)32(33,34)35)43-27-22-14-19(20-16-38-28(36-4)39-17-20)6-8-24(22)37-18-26(27)40(5)29(43)44/h6-9,14-18H,10-13H2,1-5H3,(H,36,38,39)
InChIKeyXMBDDGUCUPNSLX-UHFFFAOYSA-N
XLogP5.45
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one
CID 66870065
3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione
CID 46191628
but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 66871139
8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid
CID 158439608
8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-pyrazol-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 11977654
8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 166707898
1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 46191574
8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 57344810
[4-[2-[4-[[4-[3-(ethylcarbamoyl)-5-(4-hydroxy-2-methoxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]phenyl] 4-[4-[8-(6-methoxy-3-pyridinyl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 162710680
2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 118077901
9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 58525213

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 176896340) is tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CNc1ncc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.
What is the InChIKey of tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is XMBDDGUCUPNSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O3/c1-31(2,3)46-30(45)42-12-10-41(11-13-42)25-9-7-21(15-23(25)32(33,34)35)43-27-22-14-19(20-16-38-28(36-4)39-17-20)6-8-24(22)37-18-26(27)40(5)29(43)44/h6-9,14-18H,10-13H2,1-5H3,(H,36,38,39).
What are the key properties of tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 634.66 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 176896340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).