N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium

C12H9F3N5O2Y- — CID 162454165

IUPACN-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium
SMILESFC(F)(F)COc1nc2n[c-]nc(NCc3ccco3)c2[nH]1.[Y]
InChIInChI=1S/C12H9F3N5O2.Y/c13-12(14,15)5-22-11-19-8-9(17-6-18-10(8)20-11)16-4-7-2-1-3-21-7;/h1-3H,4-5H2,(H2,16,17,18,19,20);/q-1;
InChIKeyFVTDZJSNPKFBRZ-UHFFFAOYSA-N
MW401.14 g/mol
LogP2.30
Rot. Bonds5

About N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium

N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium (PubChem CID 162454165) has the molecular formula C12H9F3N5O2Y- and a molecular weight of 401.14 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium
PubChem CID162454165
Molecular FormulaC12H9F3N5O2Y-
Molecular Weight401.14 g/mol
Exact Mass400.98
IUPAC NameN-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium
SMILESFC(F)(F)COc1nc2n[c-]nc(NCc3ccco3)c2[nH]1.[Y]
InChIInChI=1S/C12H9F3N5O2.Y/c13-12(14,15)5-22-11-19-8-9(17-6-18-10(8)20-11)16-4-7-2-1-3-21-7;/h1-3H,4-5H2,(H2,16,17,18,19,20);/q-1;
InChIKeyFVTDZJSNPKFBRZ-UHFFFAOYSA-N
XLogP2.30
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.14
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Kinetin
CID 3830
Furafylline
CID 3433
2-chloro-N-((furan-2-yl)methyl)-7H-purin-6-amine
CID 5037694
2-Amino-8-[(furan-2-ylmethyl)-amino]-1,9-dihydro-purin-6-one
CID 136055831
8-(Furan-2-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2816272
1,3-Dipropyl-8-(2-furanyl)xanthine
CID 14154537
2,8-Diamino-9-(furan-2-ylmethyl)-1H-purin-6(9H)-one
CID 135410228
1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 45272308
3-(2-Furylmethyl)purin-6-amine
CID 135435058
9-(2-furylmethyl)-9H-purine-6-thiol
CID 3246290
2,8-Diamino-3-furan-2-ylmethyl-1,9-dihydro-purin-6-one
CID 15742002
2-(2-Furanyl)histamine
CID 10261635

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium?
The IUPAC name of N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium (CID 162454165) is N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium.
What is the SMILES notation for N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium?
The canonical SMILES for N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium is FC(F)(F)COc1nc2n[c-]nc(NCc3ccco3)c2[nH]1.[Y].
What is the InChIKey of N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium?
The InChIKey is FVTDZJSNPKFBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N5O2.Y/c13-12(14,15)5-22-11-19-8-9(17-6-18-10(8)20-11)16-4-7-2-1-3-21-7;/h1-3H,4-5H2,(H2,16,17,18,19,20);/q-1;.
What are the key properties of N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium?
N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium has a molecular weight of 401.14 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-8-(2,2,2-trifluoroethoxy)-2,7-dihydropurin-2-id-6-amine;yttrium is sourced from PubChem (CID 162454165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).