2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine

C21H28N4O — CID 72712368

IUPAC2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine
SMILESc1ccc([C@]2(CCNCc3ccncn3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C21H28N4O/c1-4-11-24-19(5-1)20(9-13-22-15-18-6-12-23-17-25-18)10-14-26-21(16-20)7-2-3-8-21/h1,4-6,11-12,17,22H,2-3,7-10,13-16H2/t20-/m1/s1
InChIKeyVBTJHVMNANMMQU-HXUWFJFHSA-N
MW352.48 g/mol
LogP3.41
Rot. Bonds6

About 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine

2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine (PubChem CID 72712368) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine
PubChem CID72712368
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine
SMILESc1ccc([C@]2(CCNCc3ccncn3)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C21H28N4O/c1-4-11-24-19(5-1)20(9-13-22-15-18-6-12-23-17-25-18)10-14-26-21(16-20)7-2-3-8-21/h1,4-6,11-12,17,22H,2-3,7-10,13-16H2/t20-/m1/s1
InChIKeyVBTJHVMNANMMQU-HXUWFJFHSA-N
XLogP3.41
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine?
The IUPAC name of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine (CID 72712368) is 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine?
The canonical SMILES for 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine is c1ccc([C@]2(CCNCc3ccncn3)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine?
The InChIKey is VBTJHVMNANMMQU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-11-24-19(5-1)20(9-13-22-15-18-6-12-23-17-25-18)10-14-26-21(16-20)7-2-3-8-21/h1,4-6,11-12,17,22H,2-3,7-10,13-16H2/t20-/m1/s1.
What are the key properties of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine?
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine has a molecular weight of 352.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(pyrimidin-4-ylmethyl)ethanamine is sourced from PubChem (CID 72712368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).