9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine

C11H14F3N5O — CID 66425509

IUPAC9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine
SMILESCC(OCCCn1cnc2c(N)ncnc21)C(F)(F)F
InChIInChI=1S/C11H14F3N5O/c1-7(11(12,13)14)20-4-2-3-19-6-18-8-9(15)16-5-17-10(8)19/h5-7H,2-4H2,1H3,(H2,15,16,17)
InChIKeyZQBGIOZZTYDLFF-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.77
Rot. Bonds5

About 9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine

9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine (PubChem CID 66425509) has the molecular formula C11H14F3N5O and a molecular weight of 289.26 g/mol. Its IUPAC name is 9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine
PubChem CID66425509
Molecular FormulaC11H14F3N5O
Molecular Weight289.26 g/mol
Exact Mass289.12
IUPAC Name9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine
SMILESCC(OCCCn1cnc2c(N)ncnc21)C(F)(F)F
InChIInChI=1S/C11H14F3N5O/c1-7(11(12,13)14)20-4-2-3-19-6-18-8-9(15)16-5-17-10(8)19/h5-7H,2-4H2,1H3,(H2,15,16,17)
InChIKeyZQBGIOZZTYDLFF-UHFFFAOYSA-N
XLogP1.77
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(2,2,2-trifluoroethoxy)propyl]purin-6-amine
CID 55215661
9-nonylpurin-6-amine
CID 3816519
3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol
CID 70306158
9-[3-[ethyl(2-methylbutyl)amino]propyl]purin-6-amine
CID 79481965
3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol
CID 66336137
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
9-(10-bromodecyl)purin-6-amine
CID 10831944
9-[3-(2-methylcyclohexyl)oxypropyl]purin-6-amine
CID 66424922
9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine
CID 102026182
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
9-pent-4-ynylpurin-6-amine
CID 91098853
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631

Frequently Asked Questions

What is the IUPAC name of 9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine?
The IUPAC name of 9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine (CID 66425509) is 9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine.
What is the SMILES notation for 9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine?
The canonical SMILES for 9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine is CC(OCCCn1cnc2c(N)ncnc21)C(F)(F)F.
What is the InChIKey of 9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine?
The InChIKey is ZQBGIOZZTYDLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O/c1-7(11(12,13)14)20-4-2-3-19-6-18-8-9(15)16-5-17-10(8)19/h5-7H,2-4H2,1H3,(H2,15,16,17).
What are the key properties of 9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine?
9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine has a molecular weight of 289.26 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine is sourced from PubChem (CID 66425509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).