3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine

C22H22FN6P — CID 154936784

IUPAC3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine
SMILESCP(C)c1ccc(-c2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)c(F)c1
InChIInChI=1S/C22H22FN6P/c1-30(2)16-6-7-17(18(23)11-16)20-12-27-21(24)22(28-20)29(25)13-14-5-8-19-15(10-14)4-3-9-26-19/h3-12H,13,25H2,1-2H3,(H2,24,27)
InChIKeyWEJQUHBXCCRAMN-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.66
Rot. Bonds5

About 3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine

3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine (PubChem CID 154936784) has the molecular formula C22H22FN6P and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine
PubChem CID154936784
Molecular FormulaC22H22FN6P
Molecular Weight420.43 g/mol
Exact Mass420.16
IUPAC Name3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine
SMILESCP(C)c1ccc(-c2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)c(F)c1
InChIInChI=1S/C22H22FN6P/c1-30(2)16-6-7-17(18(23)11-16)20-12-27-21(24)22(28-20)29(25)13-14-5-8-19-15(10-14)4-3-9-26-19/h3-12H,13,25H2,1-2H3,(H2,24,27)
InChIKeyWEJQUHBXCCRAMN-UHFFFAOYSA-N
XLogP3.66
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine?
The IUPAC name of 3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine (CID 154936784) is 3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine?
The canonical SMILES for 3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine is CP(C)c1ccc(-c2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)c(F)c1.
What is the InChIKey of 3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine?
The InChIKey is WEJQUHBXCCRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN6P/c1-30(2)16-6-7-17(18(23)11-16)20-12-27-21(24)22(28-20)29(25)13-14-5-8-19-15(10-14)4-3-9-26-19/h3-12H,13,25H2,1-2H3,(H2,24,27).
What are the key properties of 3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine?
3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine has a molecular weight of 420.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(quinolin-6-ylmethyl)amino]-5-(4-dimethylphosphanyl-2-fluorophenyl)pyrazin-2-amine is sourced from PubChem (CID 154936784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).