5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C20H21FN8O — CID 11327285

IUPAC5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NC[C@H]2CCCN2Cc2cccc(F)c2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H21FN8O/c21-14-5-1-4-13(10-14)12-28-8-2-6-15(28)11-23-19-25-18(22)29-20(26-19)24-17(27-29)16-7-3-9-30-16/h1,3-5,7,9-10,15H,2,6,8,11-12H2,(H3,22,23,24,25,26,27)/t15-/m1/s1
InChIKeyCRWMSNGOOSIGIN-OAHLLOKOSA-N
MW408.44 g/mol
LogP2.58
Rot. Bonds6

About 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 11327285) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID11327285
Molecular FormulaC20H21FN8O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NC[C@H]2CCCN2Cc2cccc(F)c2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H21FN8O/c21-14-5-1-4-13(10-14)12-28-8-2-6-15(28)11-23-19-25-18(22)29-20(26-19)24-17(27-29)16-7-3-9-30-16/h1,3-5,7,9-10,15H,2,6,8,11-12H2,(H3,22,23,24,25,26,27)/t15-/m1/s1
InChIKeyCRWMSNGOOSIGIN-OAHLLOKOSA-N
XLogP2.58
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 11327285) is 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Nc1nc(NC[C@H]2CCCN2Cc2cccc(F)c2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is CRWMSNGOOSIGIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21FN8O/c21-14-5-1-4-13(10-14)12-28-8-2-6-15(28)11-23-19-25-18(22)29-20(26-19)24-17(27-29)16-7-3-9-30-16/h1,3-5,7,9-10,15H,2,6,8,11-12H2,(H3,22,23,24,25,26,27)/t15-/m1/s1.
What are the key properties of 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 408.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[(2R)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 11327285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).