1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine

C25H23N9O — CID 73055058

IUPAC1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine
SMILESN#CN/C(=N\c1ccc(-c2cc(N3CC4CCC(C3)O4)c3nccn3n2)cc1)Nc1cccnc1
InChIInChI=1S/C25H23N9O/c26-16-29-25(31-19-2-1-9-27-13-19)30-18-5-3-17(4-6-18)22-12-23(24-28-10-11-34(24)32-22)33-14-20-7-8-21(15-33)35-20/h1-6,9-13,20-21H,7-8,14-15H2,(H2,29,30,31)
InChIKeyWKSSXKSXLMLXDC-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.33
Rot. Bonds4

About 1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine

1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine (PubChem CID 73055058) has the molecular formula C25H23N9O and a molecular weight of 465.52 g/mol. Its IUPAC name is 1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine
PubChem CID73055058
Molecular FormulaC25H23N9O
Molecular Weight465.52 g/mol
Exact Mass465.20
IUPAC Name1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine
SMILESN#CN/C(=N\c1ccc(-c2cc(N3CC4CCC(C3)O4)c3nccn3n2)cc1)Nc1cccnc1
InChIInChI=1S/C25H23N9O/c26-16-29-25(31-19-2-1-9-27-13-19)30-18-5-3-17(4-6-18)22-12-23(24-28-10-11-34(24)32-22)33-14-20-7-8-21(15-33)35-20/h1-6,9-13,20-21H,7-8,14-15H2,(H2,29,30,31)
InChIKeyWKSSXKSXLMLXDC-UHFFFAOYSA-N
XLogP3.33
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 73055057
1-[4-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylthiourea
CID 73054495
1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
CID 146670460
1-[4-(8-morpholin-2-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]-3-pyridin-3-ylurea
CID 174705884
1-cyano-2-(furan-2-yl)-3-pyridin-3-ylguanidine
CID 21152599
1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-3-ylguanidine
CID 14443568
1-cyano-2-(2-methylpentan-2-yl)-3-pyridin-3-ylguanidine
CID 3042788
1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
CID 25260600
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
CID 22953517
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-4-carboxylic acid
CID 114288777
1-cyano-3-pyridin-3-yl-2-[6-[2-(trifluoromethoxy)phenoxy]hexyl]guanidine
CID 53346396
1-cyclobutyl-3-pyridin-3-ylurea
CID 115617592

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine (CID 73055058) is 1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine is N#CN/C(=N\c1ccc(-c2cc(N3CC4CCC(C3)O4)c3nccn3n2)cc1)Nc1cccnc1.
What is the InChIKey of 1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine?
The InChIKey is WKSSXKSXLMLXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O/c26-16-29-25(31-19-2-1-9-27-13-19)30-18-5-3-17(4-6-18)22-12-23(24-28-10-11-34(24)32-22)33-14-20-7-8-21(15-33)35-20/h1-6,9-13,20-21H,7-8,14-15H2,(H2,29,30,31).
What are the key properties of 1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine?
1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine has a molecular weight of 465.52 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[4-[8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-pyridin-3-ylguanidine is sourced from PubChem (CID 73055058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).