5-N-[[(2R)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C20H20F2N8O — CID 11305777

IUPAC5-N-[[(2R)-1-[(2,6-difluorophenyl)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]2CCCN2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H20F2N8O/c21-14-5-1-6-15(22)13(14)11-29-8-2-4-12(29)10-24-19-26-18(23)30-20(27-19)25-17(28-30)16-7-3-9-31-16/h1,3,5-7,9,12H,2,4,8,10-11H2,(H3,23,24,25,26,27,28)/t12-/m1/s1
InChIKeyYRPLILVYSXPQBM-GFCCVEGCSA-N
MW426.43 g/mol
LogP2.72
Rot. Bonds6

About 5-N-[[(2R)-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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 11305777) has the molecular formula C20H20F2N8O and a molecular weight of 426.43 g/mol. Its IUPAC name is 5-N-[[(2R)-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID11305777
Molecular FormulaC20H20F2N8O
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name5-N-[[(2R)-1-[(2,6-difluorophenyl)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]2CCCN2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H20F2N8O/c21-14-5-1-6-15(22)13(14)11-29-8-2-4-12(29)10-24-19-26-18(23)30-20(27-19)25-17(28-30)16-7-3-9-31-16/h1,3,5-7,9,12H,2,4,8,10-11H2,(H3,23,24,25,26,27,28)/t12-/m1/s1
InChIKeyYRPLILVYSXPQBM-GFCCVEGCSA-N
XLogP2.72
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-N-[[(2R)-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 11305777) is 5-N-[[(2R)-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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]2CCCN2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-N-[[(2R)-1-[(2,6-difluorophenyl)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 YRPLILVYSXPQBM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F2N8O/c21-14-5-1-6-15(22)13(14)11-29-8-2-4-12(29)10-24-19-26-18(23)30-20(27-19)25-17(28-30)16-7-3-9-31-16/h1,3,5-7,9,12H,2,4,8,10-11H2,(H3,23,24,25,26,27,28)/t12-/m1/s1.
What are the key properties of 5-N-[[(2R)-1-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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 426.43 g/mol, XLogP of 2.72, 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-[(2,6-difluorophenyl)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 11305777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).