trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide

C24H28N8O2 — CID 158701074

About trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 158701074) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
• PubChem CID: 158701074
• Molecular Formula: C24H28N8O2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.23
• IUPAC Name: trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
• SMILES: CCOCCn1cc(-c2ccc(-n3nnc4cnc(C[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cc2)cn1
• InChI: InChI=1S/C24H28N8O2/c1-2-34-10-9-31-15-19(13-27-31)17-5-7-20(8-6-17)32-24-21(29-30-32)14-26-22(28-24)12-16-3-4-18(11-16)23(25)33/h5-8,13-16,18H,2-4,9-12H2,1H3,(H2,25,33)/t16-,18-/m1/s1
• InChIKey: IHOABAREIUNTTG-SJLPKXTDSA-N
• XLogP: 2.55
• TPSA: 126.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide (CID 158701074) is trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide is CCOCCn1cc(-c2ccc(-n3nnc4cnc(C[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cc2)cn1.

What is the InChIKey of trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?

The InChIKey is IHOABAREIUNTTG-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-2-34-10-9-31-15-19(13-27-31)17-5-7-20(8-6-17)32-24-21(29-30-32)14-26-22(28-24)12-16-3-4-18(11-16)23(25)33/h5-8,13-16,18H,2-4,9-12H2,1H3,(H2,25,33)/t16-,18-/m1/s1.

What are the key properties of trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?

trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 158701074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).