6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline

C42H36N14O2P2 — CID 149476713

IUPAC6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline
SMILESCP(=O)(Cc1ccc2cc(Cn3nnc4ncc(-c5ccnc(P(C)(C)=O)c5)nc43)ccc2n1)Cn1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)c1
InChIInChI=1S/C42H36N14O2P2/c1-59(2,57)38-19-31(12-15-44-38)36-20-45-39-41(48-36)55(52-50-39)23-28-7-11-35-30(18-28)8-9-33(47-35)25-60(3,58)26-54-16-13-32(24-54)37-21-46-40-42(49-37)56(53-51-40)22-27-6-10-34-29(17-27)5-4-14-43-34/h4-21,24H,22-23,25-26H2,1-3H3
InChIKeyZCLBDDHPSFQFGQ-UHFFFAOYSA-N
MW830.79 g/mol
LogP6.88
Rot. Bonds11

About 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline

6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline (PubChem CID 149476713) has the molecular formula C42H36N14O2P2 and a molecular weight of 830.79 g/mol. Its IUPAC name is 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline.

Molecular Properties

Compound Name6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline
PubChem CID149476713
Molecular FormulaC42H36N14O2P2
Molecular Weight830.79 g/mol
Exact Mass830.26
IUPAC Name6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline
SMILESCP(=O)(Cc1ccc2cc(Cn3nnc4ncc(-c5ccnc(P(C)(C)=O)c5)nc43)ccc2n1)Cn1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)c1
InChIInChI=1S/C42H36N14O2P2/c1-59(2,57)38-19-31(12-15-44-38)36-20-45-39-41(48-36)55(52-50-39)23-28-7-11-35-30(18-28)8-9-33(47-35)25-60(3,58)26-54-16-13-32(24-54)37-21-46-40-42(49-37)56(53-51-40)22-27-6-10-34-29(17-27)5-4-14-43-34/h4-21,24H,22-23,25-26H2,1-3H3
InChIKeyZCLBDDHPSFQFGQ-UHFFFAOYSA-N
XLogP6.88
TPSA190.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.79
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline?
The IUPAC name of 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline (CID 149476713) is 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline.
What is the SMILES notation for 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline?
The canonical SMILES for 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline is CP(=O)(Cc1ccc2cc(Cn3nnc4ncc(-c5ccnc(P(C)(C)=O)c5)nc43)ccc2n1)Cn1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)c1.
What is the InChIKey of 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline?
The InChIKey is ZCLBDDHPSFQFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N14O2P2/c1-59(2,57)38-19-31(12-15-44-38)36-20-45-39-41(48-36)55(52-50-39)23-28-7-11-35-30(18-28)8-9-33(47-35)25-60(3,58)26-54-16-13-32(24-54)37-21-46-40-42(49-37)56(53-51-40)22-27-6-10-34-29(17-27)5-4-14-43-34/h4-21,24H,22-23,25-26H2,1-3H3.
What are the key properties of 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline?
6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline has a molecular weight of 830.79 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-dimethylphosphoryl-4-pyridinyl)triazolo[4,5-b]pyrazin-3-yl]methyl]-2-[[methyl-[[3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrol-1-yl]methyl]phosphoryl]methyl]quinoline is sourced from PubChem (CID 149476713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).