N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

C27H31N5O3 — CID 58448031

About N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 58448031) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
• PubChem CID: 58448031
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
• SMILES: C#CC1(NC(=O)C2(OCc3cc(=O)n4[nH]c(-c5ccccc5)nc4n3)CCCCC2)CCCCC1
• InChI: InChI=1S/C27H31N5O3/c1-2-26(14-8-4-9-15-26)30-24(34)27(16-10-5-11-17-27)35-19-21-18-22(33)32-25(28-21)29-23(31-32)20-12-6-3-7-13-20/h1,3,6-7,12-13,18H,4-5,8-11,14-17,19H2,(H,30,34)(H,28,29,31)
• InChIKey: OFBBQALTLBITNN-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?

The IUPAC name of N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 58448031) is N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is C#CC1(NC(=O)C2(OCc3cc(=O)n4[nH]c(-c5ccccc5)nc4n3)CCCCC2)CCCCC1.

What is the InChIKey of N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?

The InChIKey is OFBBQALTLBITNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-2-26(14-8-4-9-15-26)30-24(34)27(16-10-5-11-17-27)35-19-21-18-22(33)32-25(28-21)29-23(31-32)20-12-6-3-7-13-20/h1,3,6-7,12-13,18H,4-5,8-11,14-17,19H2,(H,30,34)(H,28,29,31).

What are the key properties of N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?

N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 58448031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).