2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C22H21N9O — CID 11362353

IUPAC2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN(Cc3cnc4ccccc4c3)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H21N9O/c23-20-26-21(27-22-25-19(28-31(20)22)18-6-3-11-32-18)30-9-7-29(8-10-30)14-15-12-16-4-1-2-5-17(16)24-13-15/h1-6,11-13H,7-10,14H2,(H2,23,25,26,27,28)
InChIKeyXYTFWOCEJXZMBY-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.23
Rot. Bonds4

About 2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 11362353) has the molecular formula C22H21N9O and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID11362353
Molecular FormulaC22H21N9O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN(Cc3cnc4ccccc4c3)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H21N9O/c23-20-26-21(27-22-25-19(28-31(20)22)18-6-3-11-32-18)30-9-7-29(8-10-30)14-15-12-16-4-1-2-5-17(16)24-13-15/h1-6,11-13H,7-10,14H2,(H2,23,25,26,27,28)
InChIKeyXYTFWOCEJXZMBY-UHFFFAOYSA-N
XLogP2.23
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11362353) is 2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCN(Cc3cnc4ccccc4c3)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is XYTFWOCEJXZMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O/c23-20-26-21(27-22-25-19(28-31(20)22)18-6-3-11-32-18)30-9-7-29(8-10-30)14-15-12-16-4-1-2-5-17(16)24-13-15/h1-6,11-13H,7-10,14H2,(H2,23,25,26,27,28).
What are the key properties of 2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 427.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[4-(quinolin-3-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 11362353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).