3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C20H26FN7O — CID 68962036

IUPAC3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCN1CCN(CCCOc2ccc(-c3nn(C)c4nc(N)ncc34)cc2F)CC1
InChIInChI=1S/C20H26FN7O/c1-26-7-9-28(10-8-26)6-3-11-29-17-5-4-14(12-16(17)21)18-15-13-23-20(22)24-19(15)27(2)25-18/h4-5,12-13H,3,6-11H2,1-2H3,(H2,22,23,24)
InChIKeyJOFZICSYCUPGPF-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.77
Rot. Bonds6

About 3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 68962036) has the molecular formula C20H26FN7O and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID68962036
Molecular FormulaC20H26FN7O
Molecular Weight399.47 g/mol
Exact Mass399.22
IUPAC Name3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCN1CCN(CCCOc2ccc(-c3nn(C)c4nc(N)ncc34)cc2F)CC1
InChIInChI=1S/C20H26FN7O/c1-26-7-9-28(10-8-26)6-3-11-29-17-5-4-14(12-16(17)21)18-15-13-23-20(22)24-19(15)27(2)25-18/h4-5,12-13H,3,6-11H2,1-2H3,(H2,22,23,24)
InChIKeyJOFZICSYCUPGPF-UHFFFAOYSA-N
XLogP1.77
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 68962036) is 3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is CN1CCN(CCCOc2ccc(-c3nn(C)c4nc(N)ncc34)cc2F)CC1.
What is the InChIKey of 3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is JOFZICSYCUPGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O/c1-26-7-9-28(10-8-26)6-3-11-29-17-5-4-14(12-16(17)21)18-15-13-23-20(22)24-19(15)27(2)25-18/h4-5,12-13H,3,6-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 399.47 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 68962036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).