3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine

C26H29N9O2 — CID 146467898

IUPAC3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3ccc(OC4CNC4)cc3)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C26H29N9O2/c27-26-30-25-24(22-14-21(31-35(22)26)23-2-1-13-36-23)29-17-34(25)12-9-32-7-10-33(11-8-32)18-3-5-19(6-4-18)37-20-15-28-16-20/h1-6,13-14,17,20,28H,7-12,15-16H2,(H2,27,30)
InChIKeyGFZPEGXXGSIESV-UHFFFAOYSA-N
MW499.58 g/mol
LogP2.09
Rot. Bonds7

About 3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine

3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine (PubChem CID 146467898) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
PubChem CID146467898
Molecular FormulaC26H29N9O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3ccc(OC4CNC4)cc3)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C26H29N9O2/c27-26-30-25-24(22-14-21(31-35(22)26)23-2-1-13-36-23)29-17-34(25)12-9-32-7-10-33(11-8-32)18-3-5-19(6-4-18)37-20-15-28-16-20/h1-6,13-14,17,20,28H,7-12,15-16H2,(H2,27,30)
InChIKeyGFZPEGXXGSIESV-UHFFFAOYSA-N
XLogP2.09
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine (CID 146467898) is 3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine is Nc1nc2c(ncn2CCN2CCN(c3ccc(OC4CNC4)cc3)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The InChIKey is GFZPEGXXGSIESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O2/c27-26-30-25-24(22-14-21(31-35(22)26)23-2-1-13-36-23)29-17-34(25)12-9-32-7-10-33(11-8-32)18-3-5-19(6-4-18)37-20-15-28-16-20/h1-6,13-14,17,20,28H,7-12,15-16H2,(H2,27,30).
What are the key properties of 3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine has a molecular weight of 499.58 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 146467898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).