6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C19H22FN5O — CID 70737869

IUPAC6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCCOc3ccc(F)cc3)nc(C3CCCC3)nc21
InChIInChI=1S/C19H22FN5O/c1-25-19-16(12-22-25)18(23-17(24-19)13-4-2-3-5-13)21-10-11-26-15-8-6-14(20)7-9-15/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,23,24)
InChIKeyNSHVJJLMZBEBQL-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.65
Rot. Bonds6

About 6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70737869) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70737869
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCCOc3ccc(F)cc3)nc(C3CCCC3)nc21
InChIInChI=1S/C19H22FN5O/c1-25-19-16(12-22-25)18(23-17(24-19)13-4-2-3-5-13)21-10-11-26-15-8-6-14(20)7-9-15/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,23,24)
InChIKeyNSHVJJLMZBEBQL-UHFFFAOYSA-N
XLogP3.65
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 70737869) is 6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCCOc3ccc(F)cc3)nc(C3CCCC3)nc21.
What is the InChIKey of 6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NSHVJJLMZBEBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-25-19-16(12-22-25)18(23-17(24-19)13-4-2-3-5-13)21-10-11-26-15-8-6-14(20)7-9-15/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,23,24).
What are the key properties of 6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 355.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-N-[2-(4-fluorophenoxy)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70737869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).