3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C20H25FN6O — CID 129073113

IUPAC3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2ccc(OCCCC3CCNCC3)c(F)c2)c2cnc(N)nc21
InChIInChI=1S/C20H25FN6O/c1-27-19-15(12-24-20(22)25-19)18(26-27)14-4-5-17(16(21)11-14)28-10-2-3-13-6-8-23-9-7-13/h4-5,11-13,23H,2-3,6-10H2,1H3,(H2,22,24,25)
InChIKeyYSLSSCOTQRLGCR-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.91
Rot. Bonds6

About 3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 129073113) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID129073113
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2ccc(OCCCC3CCNCC3)c(F)c2)c2cnc(N)nc21
InChIInChI=1S/C20H25FN6O/c1-27-19-15(12-24-20(22)25-19)18(26-27)14-4-5-17(16(21)11-14)28-10-2-3-13-6-8-23-9-7-13/h4-5,11-13,23H,2-3,6-10H2,1H3,(H2,22,24,25)
InChIKeyYSLSSCOTQRLGCR-UHFFFAOYSA-N
XLogP2.91
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
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 3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 129073113) is 3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(-c2ccc(OCCCC3CCNCC3)c(F)c2)c2cnc(N)nc21.
What is the InChIKey of 3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is YSLSSCOTQRLGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O/c1-27-19-15(12-24-20(22)25-19)18(26-27)14-4-5-17(16(21)11-14)28-10-2-3-13-6-8-23-9-7-13/h4-5,11-13,23H,2-3,6-10H2,1H3,(H2,22,24,25).
What are the key properties of 3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 384.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 129073113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).