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

C27H31ClN8O4 — CID 169161785

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

ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 169161785) has the molecular formula C27H31ClN8O4 and a molecular weight of 567.05 g/mol. Its IUPAC name is ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate
• PubChem CID: 169161785
• Molecular Formula: C27H31ClN8O4
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.22
• IUPAC Name: ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate
• SMILES: CCOC(=O)CCCCCc1nc(-c2ncc(NC(=O)Nc3cnc4ccnn4c3C3CCCC3)cc2Cl)no1
• InChI: InChI=1S/C27H31ClN8O4/c1-2-39-23(37)11-5-3-4-10-22-34-26(35-40-22)24-19(28)14-18(15-30-24)32-27(38)33-20-16-29-21-12-13-31-36(21)25(20)17-8-6-7-9-17/h12-17H,2-11H2,1H3,(H2,32,33,38)
• InChIKey: IHMZZCKWTIRWPD-UHFFFAOYSA-N
• XLogP: 5.80
• 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	567.05
LogP ≤ 5	5.80
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-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate?

The IUPAC name of ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate (CID 169161785) is ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate.

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

The canonical SMILES for ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate is CCOC(=O)CCCCCc1nc(-c2ncc(NC(=O)Nc3cnc4ccnn4c3C3CCCC3)cc2Cl)no1.

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

The InChIKey is IHMZZCKWTIRWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O4/c1-2-39-23(37)11-5-3-4-10-22-34-26(35-40-22)24-19(28)14-18(15-30-24)32-27(38)33-20-16-29-21-12-13-31-36(21)25(20)17-8-6-7-9-17/h12-17H,2-11H2,1H3,(H2,32,33,38).

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

ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 567.05 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[3-chloro-5-[(7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoylamino]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 169161785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).