5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine

C22H22FN6O2P — CID 175621515

IUPAC5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine
SMILESCOP(OC)c1ccc(Nc2cnc(N)c(NCc3ccc4ncccc4c3)n2)c(F)c1
InChIInChI=1S/C22H22FN6O2P/c1-30-32(31-2)16-6-8-19(17(23)11-16)28-20-13-26-21(24)22(29-20)27-12-14-5-7-18-15(10-14)4-3-9-25-18/h3-11,13H,12H2,1-2H3,(H2,24,26)(H2,27,28,29)
InChIKeyBISACNHMCXUTCC-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.33
Rot. Bonds8

About 5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine

5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine (PubChem CID 175621515) has the molecular formula C22H22FN6O2P and a molecular weight of 452.43 g/mol. Its IUPAC name is 5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine.

Molecular Properties

Compound Name5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine
PubChem CID175621515
Molecular FormulaC22H22FN6O2P
Molecular Weight452.43 g/mol
Exact Mass452.15
IUPAC Name5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine
SMILESCOP(OC)c1ccc(Nc2cnc(N)c(NCc3ccc4ncccc4c3)n2)c(F)c1
InChIInChI=1S/C22H22FN6O2P/c1-30-32(31-2)16-6-8-19(17(23)11-16)28-20-13-26-21(24)22(29-20)27-12-14-5-7-18-15(10-14)4-3-9-25-18/h3-11,13H,12H2,1-2H3,(H2,24,26)(H2,27,28,29)
InChIKeyBISACNHMCXUTCC-UHFFFAOYSA-N
XLogP4.33
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine?
The IUPAC name of 5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine (CID 175621515) is 5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine.
What is the SMILES notation for 5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine?
The canonical SMILES for 5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine is COP(OC)c1ccc(Nc2cnc(N)c(NCc3ccc4ncccc4c3)n2)c(F)c1.
What is the InChIKey of 5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine?
The InChIKey is BISACNHMCXUTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN6O2P/c1-30-32(31-2)16-6-8-19(17(23)11-16)28-20-13-26-21(24)22(29-20)27-12-14-5-7-18-15(10-14)4-3-9-25-18/h3-11,13H,12H2,1-2H3,(H2,24,26)(H2,27,28,29).
What are the key properties of 5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine?
5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine has a molecular weight of 452.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-dimethoxyphosphanyl-2-fluorophenyl)-3-N-(quinolin-6-ylmethyl)pyrazine-2,3,5-triamine is sourced from PubChem (CID 175621515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).