6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline

C46H44N14O2P2 — CID 154936612

IUPAC6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline
SMILESCC(C)(c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CP(C)(=O)Cc4ccc5cc(C(C)(C)n6nnc7ncc(-c8cccc(P(C)(C)=O)c8)nc76)ccc5n4)c3)nc21
InChIInChI=1S/C46H44N14O2P2/c1-45(2,33-14-17-37-29(20-33)11-9-19-47-37)60-44-42(55-57-60)49-25-40(53-44)32-23-50-58(26-32)28-64(7,62)27-35-16-13-31-21-34(15-18-38(31)51-35)46(3,4)59-43-41(54-56-59)48-24-39(52-43)30-10-8-12-36(22-30)63(5,6)61/h8-26H,27-28H2,1-7H3
InChIKeyXZSWPNVKACDUOO-UHFFFAOYSA-N
MW886.90 g/mol
LogP8.35
Rot. Bonds11

About 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline

6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline (PubChem CID 154936612) has the molecular formula C46H44N14O2P2 and a molecular weight of 886.90 g/mol. Its IUPAC name is 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline.

Molecular Properties

Compound Name6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline
PubChem CID154936612
Molecular FormulaC46H44N14O2P2
Molecular Weight886.90 g/mol
Exact Mass886.32
IUPAC Name6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline
SMILESCC(C)(c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CP(C)(=O)Cc4ccc5cc(C(C)(C)n6nnc7ncc(-c8cccc(P(C)(C)=O)c8)nc76)ccc5n4)c3)nc21
InChIInChI=1S/C46H44N14O2P2/c1-45(2,33-14-17-37-29(20-33)11-9-19-47-37)60-44-42(55-57-60)49-25-40(53-44)32-23-50-58(26-32)28-64(7,62)27-35-16-13-31-21-34(15-18-38(31)51-35)46(3,4)59-43-41(54-56-59)48-24-39(52-43)30-10-8-12-36(22-30)63(5,6)61/h8-26H,27-28H2,1-7H3
InChIKeyXZSWPNVKACDUOO-UHFFFAOYSA-N
XLogP8.35
TPSA190.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.90
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline?
The IUPAC name of 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline (CID 154936612) is 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline.
What is the SMILES notation for 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline?
The canonical SMILES for 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline is CC(C)(c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CP(C)(=O)Cc4ccc5cc(C(C)(C)n6nnc7ncc(-c8cccc(P(C)(C)=O)c8)nc76)ccc5n4)c3)nc21.
What is the InChIKey of 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline?
The InChIKey is XZSWPNVKACDUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N14O2P2/c1-45(2,33-14-17-37-29(20-33)11-9-19-47-37)60-44-42(55-57-60)49-25-40(53-44)32-23-50-58(26-32)28-64(7,62)27-35-16-13-31-21-34(15-18-38(31)51-35)46(3,4)59-43-41(54-56-59)48-24-39(52-43)30-10-8-12-36(22-30)63(5,6)61/h8-26H,27-28H2,1-7H3.
What are the key properties of 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline?
6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline has a molecular weight of 886.90 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]propan-2-yl]-2-[[methyl-[[4-[3-(2-quinolin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]methyl]phosphoryl]methyl]quinoline is sourced from PubChem (CID 154936612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).