8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane

C24H28ClN5O2 — CID 167427022

About 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane

8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 167427022) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
• PubChem CID: 167427022
• Molecular Formula: C24H28ClN5O2
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.19
• IUPAC Name: 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
• SMILES: Clc1cc(N2CCC3(CCCO3)CC2)c(C#Cc2ncc(CN3CCOCC3)cn2)cn1
• InChI: InChI=1S/C24H28ClN5O2/c25-22-14-21(30-7-5-24(6-8-30)4-1-11-32-24)20(17-26-22)2-3-23-27-15-19(16-28-23)18-29-9-12-31-13-10-29/h14-17H,1,4-13,18H2
• InChIKey: WGCHWCNNFHCVMY-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 63.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?

The IUPAC name of 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane (CID 167427022) is 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane.

What is the SMILES notation for 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?

The canonical SMILES for 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane is Clc1cc(N2CCC3(CCCO3)CC2)c(C#Cc2ncc(CN3CCOCC3)cn2)cn1.

What is the InChIKey of 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?

The InChIKey is WGCHWCNNFHCVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c25-22-14-21(30-7-5-24(6-8-30)4-1-11-32-24)20(17-26-22)2-3-23-27-15-19(16-28-23)18-29-9-12-31-13-10-29/h14-17H,1,4-13,18H2.

What are the key properties of 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?

8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 453.97 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 167427022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).