N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C22H17FN6O — CID 56573983

IUPACN-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCc1nc2c3ccccc3nc(NCc3ccc(Oc4cccc(F)c4)nc3)n2n1
InChIInChI=1S/C22H17FN6O/c1-14-26-21-18-7-2-3-8-19(18)27-22(29(21)28-14)25-13-15-9-10-20(24-12-15)30-17-6-4-5-16(23)11-17/h2-12H,13H2,1H3,(H,25,27)
InChIKeyVJGJWXKMHVPZPO-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.52
Rot. Bonds5

About N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 56573983) has the molecular formula C22H17FN6O and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound NameN-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID56573983
Molecular FormulaC22H17FN6O
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC NameN-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCc1nc2c3ccccc3nc(NCc3ccc(Oc4cccc(F)c4)nc3)n2n1
InChIInChI=1S/C22H17FN6O/c1-14-26-21-18-7-2-3-8-19(18)27-22(29(21)28-14)25-13-15-9-10-20(24-12-15)30-17-6-4-5-16(23)11-17/h2-12H,13H2,1H3,(H,25,27)
InChIKeyVJGJWXKMHVPZPO-UHFFFAOYSA-N
XLogP4.52
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 56573983) is N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is Cc1nc2c3ccccc3nc(NCc3ccc(Oc4cccc(F)c4)nc3)n2n1.
What is the InChIKey of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is VJGJWXKMHVPZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O/c1-14-26-21-18-7-2-3-8-19(18)27-22(29(21)28-14)25-13-15-9-10-20(24-12-15)30-17-6-4-5-16(23)11-17/h2-12H,13H2,1H3,(H,25,27).
What are the key properties of N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 400.42 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 56573983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).