1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine

C24H33N7O2 — CID 168813750

IUPAC1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCN1CCN(c2occc2C2CCCO2)CC1)Nc1ccncc1
InChIInChI=1S/C24H33N7O2/c25-19-28-24(29-20-6-10-26-11-7-20)27-9-2-1-3-12-30-13-15-31(16-14-30)23-21(8-18-33-23)22-5-4-17-32-22/h6-8,10-11,18,22H,1-5,9,12-17H2,(H2,26,27,28,29)
InChIKeyLMYSKPUTJJEWEY-UHFFFAOYSA-N
MW451.58 g/mol
LogP3.36
Rot. Bonds9

About 1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine

1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine (PubChem CID 168813750) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine
PubChem CID168813750
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCN1CCN(c2occc2C2CCCO2)CC1)Nc1ccncc1
InChIInChI=1S/C24H33N7O2/c25-19-28-24(29-20-6-10-26-11-7-20)27-9-2-1-3-12-30-13-15-31(16-14-30)23-21(8-18-33-23)22-5-4-17-32-22/h6-8,10-11,18,22H,1-5,9,12-17H2,(H2,26,27,28,29)
InChIKeyLMYSKPUTJJEWEY-UHFFFAOYSA-N
XLogP3.36
TPSA101.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine (CID 168813750) is 1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCN1CCN(c2occc2C2CCCO2)CC1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine?
The InChIKey is LMYSKPUTJJEWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c25-19-28-24(29-20-6-10-26-11-7-20)27-9-2-1-3-12-30-13-15-31(16-14-30)23-21(8-18-33-23)22-5-4-17-32-22/h6-8,10-11,18,22H,1-5,9,12-17H2,(H2,26,27,28,29).
What are the key properties of 1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine has a molecular weight of 451.58 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[5-[4-[3-(oxolan-2-yl)furan-2-yl]piperazin-1-yl]pentyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 168813750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).