acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform

C27H30ClF3N8O2 — CID 144678360

About acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform

acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform (PubChem CID 144678360) has the molecular formula C27H30ClF3N8O2 and a molecular weight of 591.04 g/mol. Its IUPAC name is acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform.

Molecular Properties

• Compound Name: acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform
• PubChem CID: 144678360
• Molecular Formula: C27H30ClF3N8O2
• Molecular Weight: 591.04 g/mol
• Exact Mass: 590.21
• IUPAC Name: acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform
• SMILES: C#C.CC1CCC(Cn2c(N3CCCC3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.FC(F)F
• InChI: InChI=1S/C24H27ClN8O2.C2H2.CHF3/c1-14-4-6-15(7-5-14)13-33-19-18(16-10-17(25)12-26-11-16)27-21(22-30-31-24(34)35-22)28-20(19)29-23(33)32-8-2-3-9-32;1-2;2-1(3)4/h10-12,14-15H,2-9,13H2,1H3,(H,31,34);1-2H;1H
• InChIKey: HRJNJXHVLOMGBT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.04
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform?

The IUPAC name of acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform (CID 144678360) is acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform.

What is the SMILES notation for acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform?

The canonical SMILES for acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform is C#C.CC1CCC(Cn2c(N3CCCC3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.FC(F)F.

What is the InChIKey of acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform?

The InChIKey is HRJNJXHVLOMGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O2.C2H2.CHF3/c1-14-4-6-15(7-5-14)13-33-19-18(16-10-17(25)12-26-11-16)27-21(22-30-31-24(34)35-22)28-20(19)29-23(33)32-8-2-3-9-32;1-2;2-1(3)4/h10-12,14-15H,2-9,13H2,1H3,(H,31,34);1-2H;1H.

What are the key properties of acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform?

acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform has a molecular weight of 591.04 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform is sourced from PubChem (CID 144678360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).