5-N-[[(2R)-1-[(3,5-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 11475832

IUPAC5-N-[[(2R)-1-[(3,5-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]2CCCN2Cc2cc(F)cc(F)c2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H20F2N8O/c21-13-7-12(8-14(22)9-13)11-29-5-1-3-15(29)10-24-19-26-18(23)30-20(27-19)25-17(28-30)16-4-2-6-31-16/h2,4,6-9,15H,1,3,5,10-11H2,(H3,23,24,25,26,27,28)/t15-/m1/s1
InChIKeyLGLYALHSXJLZFB-OAHLLOKOSA-N
MW426.43 g/mol
LogP2.72
Rot. Bonds6

About 5-N-[[(2R)-1-[(3,5-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-[(3,5-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 11475832) has the molecular formula C20H20F2N8O and a molecular weight of 426.43 g/mol. Its IUPAC name is 5-N-[[(2R)-1-[(3,5-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-[(3,5-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 CID11475832
Molecular FormulaC20H20F2N8O
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name5-N-[[(2R)-1-[(3,5-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]2CCCN2Cc2cc(F)cc(F)c2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H20F2N8O/c21-13-7-12(8-14(22)9-13)11-29-5-1-3-15(29)10-24-19-26-18(23)30-20(27-19)25-17(28-30)16-4-2-6-31-16/h2,4,6-9,15H,1,3,5,10-11H2,(H3,23,24,25,26,27,28)/t15-/m1/s1
InChIKeyLGLYALHSXJLZFB-OAHLLOKOSA-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-[(3,5-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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Related Compounds

2-(furan-2-yl)-5-N-[[1-[(2,4,6-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 69433365
5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 69433388
5-N-[[(2R)-1-[(5-chlorofuran-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 11316898
5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 69433681
5-N-[[1-[1-(5-chloro-1H-pyrazol-4-yl)ethyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 69431050
tert-butyl 2-[[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 69434916
5-N-(2-aminoethyl)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 51051139
2-(furan-2-yl)-5-N-propyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 15729947
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 153381356
2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;hydrochloride
CID 11408706
N-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylacetamide
CID 147098302
5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
CID 158747799

Frequently Asked Questions

What is the IUPAC name of 5-N-[[(2R)-1-[(3,5-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-[(3,5-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 11475832) is 5-N-[[(2R)-1-[(3,5-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-[(3,5-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-[(3,5-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]2CCCN2Cc2cc(F)cc(F)c2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-N-[[(2R)-1-[(3,5-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 LGLYALHSXJLZFB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20F2N8O/c21-13-7-12(8-14(22)9-13)11-29-5-1-3-15(29)10-24-19-26-18(23)30-20(27-19)25-17(28-30)16-4-2-6-31-16/h2,4,6-9,15H,1,3,5,10-11H2,(H3,23,24,25,26,27,28)/t15-/m1/s1.
What are the key properties of 5-N-[[(2R)-1-[(3,5-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-[(3,5-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-[(3,5-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 11475832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).