2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine

C13H15F3N8 — CID 162647682

IUPAC2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine
SMILESCn1cc(Nc2nc(NCCCC(F)(F)F)c3[nH]cnc3n2)cn1
InChIInChI=1S/C13H15F3N8/c1-24-6-8(5-20-24)21-12-22-10(9-11(23-12)19-7-18-9)17-4-2-3-13(14,15)16/h5-7H,2-4H2,1H3,(H3,17,18,19,21,22,23)
InChIKeyCNIDYPJGKPTGKF-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.58
Rot. Bonds6

About 2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine

2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine (PubChem CID 162647682) has the molecular formula C13H15F3N8 and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine
PubChem CID162647682
Molecular FormulaC13H15F3N8
Molecular Weight340.31 g/mol
Exact Mass340.14
IUPAC Name2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine
SMILESCn1cc(Nc2nc(NCCCC(F)(F)F)c3[nH]cnc3n2)cn1
InChIInChI=1S/C13H15F3N8/c1-24-6-8(5-20-24)21-12-22-10(9-11(23-12)19-7-18-9)17-4-2-3-13(14,15)16/h5-7H,2-4H2,1H3,(H3,17,18,19,21,22,23)
InChIKeyCNIDYPJGKPTGKF-UHFFFAOYSA-N
XLogP2.58
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine (CID 162647682) is 2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine is Cn1cc(Nc2nc(NCCCC(F)(F)F)c3[nH]cnc3n2)cn1.
What is the InChIKey of 2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine?
The InChIKey is CNIDYPJGKPTGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N8/c1-24-6-8(5-20-24)21-12-22-10(9-11(23-12)19-7-18-9)17-4-2-3-13(14,15)16/h5-7H,2-4H2,1H3,(H3,17,18,19,21,22,23).
What are the key properties of 2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine?
2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine has a molecular weight of 340.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 162647682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).