ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate

C28H34N8O4 — CID 169161681

About ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate

ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate (PubChem CID 169161681) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate
• PubChem CID: 169161681
• Molecular Formula: C28H34N8O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate
• SMILES: CCOC(=O)CCCCCc1nnc(-c2ncc(NC(=O)Nc3cnc4ccnn4c3C3CCCC3)cc2C)o1
• InChI: InChI=1S/C28H34N8O4/c1-3-39-24(37)12-6-4-5-11-23-34-35-27(40-23)25-18(2)15-20(16-30-25)32-28(38)33-21-17-29-22-13-14-31-36(22)26(21)19-9-7-8-10-19/h13-17,19H,3-12H2,1-2H3,(H2,32,33,38)
• InChIKey: JUQTUQVNHPNBGX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 149.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate?

The IUPAC name of ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate (CID 169161681) is ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate.

What is the SMILES notation for ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate?

The canonical SMILES for ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate is CCOC(=O)CCCCCc1nnc(-c2ncc(NC(=O)Nc3cnc4ccnn4c3C3CCCC3)cc2C)o1.

What is the InChIKey of ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate?

The InChIKey is JUQTUQVNHPNBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-3-39-24(37)12-6-4-5-11-23-34-35-27(40-23)25-18(2)15-20(16-30-25)32-28(38)33-21-17-29-22-13-14-31-36(22)26(21)19-9-7-8-10-19/h13-17,19H,3-12H2,1-2H3,(H2,32,33,38).

What are the key properties of ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate?

ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate has a molecular weight of 546.63 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[5-[5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-3-methyl-2-pyridinyl]-1,3,4-oxadiazol-2-yl]hexanoate is sourced from PubChem (CID 169161681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).