bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium

C80H102BrF3N23O8Pd- — CID 164975775

IUPACbis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium
SMILESCC(C)(O)Cn1cc(Br)cn1.COc1cc2nc(N)n3nc(C4CCCCN(c5cnn(CC(C)(C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc(C4CCCCN(c5cnn(CC(C)(C)O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCCCCC4)nn23)c(OC)c1.[CH3-].[Pd]
InChIInChI=1S/C26H30FN5O3.2C23H29FN8O2.C7H11BrN2O.CH3.Pd/c1-33-18-11-10-17(22(12-18)34-2)15-28-26-29-21-14-23(35-3)20(27)13-19(21)25-30-24(31-32(25)26)16-8-6-4-5-7-9-16;2*1-23(2,33)13-31-12-15(10-26-31)30-7-5-4-6-14(11-30)20-28-21-16-8-17(24)19(34-3)9-18(16)27-22(25)32(21)29-20;1-7(2,11)5-10-4-6(8)3-9-10;;/h10-14,16H,4-9,15H2,1-3H3,(H,28,29);2*8-10,12,14,33H,4-7,11,13H2,1-3H3,(H2,25,27);3-4,11H,5H2,1-2H3;1H3;/q;;;;-1;
InChIKeyOYMYORXCTHAILE-UHFFFAOYSA-N
MW1757.17 g/mol
LogP12.85
Rot. Bonds19

About bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium

bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium (PubChem CID 164975775) has the molecular formula C80H102BrF3N23O8Pd- and a molecular weight of 1757.17 g/mol. Its IUPAC name is bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium.

Molecular Properties

Compound Namebis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium
PubChem CID164975775
Molecular FormulaC80H102BrF3N23O8Pd-
Molecular Weight1757.17 g/mol
Exact Mass1754.65
IUPAC Namebis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium
SMILESCC(C)(O)Cn1cc(Br)cn1.COc1cc2nc(N)n3nc(C4CCCCN(c5cnn(CC(C)(C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc(C4CCCCN(c5cnn(CC(C)(C)O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCCCCC4)nn23)c(OC)c1.[CH3-].[Pd]
InChIInChI=1S/C26H30FN5O3.2C23H29FN8O2.C7H11BrN2O.CH3.Pd/c1-33-18-11-10-17(22(12-18)34-2)15-28-26-29-21-14-23(35-3)20(27)13-19(21)25-30-24(31-32(25)26)16-8-6-4-5-7-9-16;2*1-23(2,33)13-31-12-15(10-26-31)30-7-5-4-6-14(11-30)20-28-21-16-8-17(24)19(34-3)9-18(16)27-22(25)32(21)29-20;1-7(2,11)5-10-4-6(8)3-9-10;;/h10-14,16H,4-9,15H2,1-3H3,(H,28,29);2*8-10,12,14,33H,4-7,11,13H2,1-3H3,(H2,25,27);3-4,11H,5H2,1-2H3;1H3;/q;;;;-1;
InChIKeyOYMYORXCTHAILE-UHFFFAOYSA-N
XLogP12.85
TPSA360.09 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001757.17
LogP ≤ 512.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium?
The IUPAC name of bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium (CID 164975775) is bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium.
What is the SMILES notation for bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium?
The canonical SMILES for bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium is CC(C)(O)Cn1cc(Br)cn1.COc1cc2nc(N)n3nc(C4CCCCN(c5cnn(CC(C)(C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc(C4CCCCN(c5cnn(CC(C)(C)O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCCCCC4)nn23)c(OC)c1.[CH3-].[Pd].
What is the InChIKey of bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium?
The InChIKey is OYMYORXCTHAILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3.2C23H29FN8O2.C7H11BrN2O.CH3.Pd/c1-33-18-11-10-17(22(12-18)34-2)15-28-26-29-21-14-23(35-3)20(27)13-19(21)25-30-24(31-32(25)26)16-8-6-4-5-7-9-16;2*1-23(2,33)13-31-12-15(10-26-31)30-7-5-4-6-14(11-30)20-28-21-16-8-17(24)19(34-3)9-18(16)27-22(25)32(21)29-20;1-7(2,11)5-10-4-6(8)3-9-10;;/h10-14,16H,4-9,15H2,1-3H3,(H,28,29);2*8-10,12,14,33H,4-7,11,13H2,1-3H3,(H2,25,27);3-4,11H,5H2,1-2H3;1H3;/q;;;;-1;.
What are the key properties of bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium?
bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium has a molecular weight of 1757.17 g/mol, XLogP of 12.85, 19 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)azepan-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol);1-(4-bromopyrazol-1-yl)-2-methylpropan-2-ol;carbanide;2-cycloheptyl-N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;palladium is sourced from PubChem (CID 164975775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).