ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate

C33H52ClN5O6Si2 — CID 90464492

About ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate (PubChem CID 90464492) has the molecular formula C33H52ClN5O6Si2 and a molecular weight of 706.43 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate
• PubChem CID: 90464492
• Molecular Formula: C33H52ClN5O6Si2
• Molecular Weight: 706.43 g/mol
• Exact Mass: 705.31
• IUPAC Name: ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate
• SMILES: CCOC(=O)C(O)C1(O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1
• InChI: InChI=1S/C33H52ClN5O6Si2/c1-8-45-32(41)30(40)33(42)13-11-24(12-14-33)27-19-29(39-31(37-27)26(21-36-39)25-9-10-28(34)35-20-25)38(22-43-15-17-46(2,3)4)23-44-16-18-47(5,6)7/h9-10,19-21,24,30,40,42H,8,11-18,22-23H2,1-7H3
• InChIKey: DYVFVOFTJMMUMW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 131.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.43
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate?

The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate (CID 90464492) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate.

What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate?

The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate is CCOC(=O)C(O)C1(O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.

What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate?

The InChIKey is DYVFVOFTJMMUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52ClN5O6Si2/c1-8-45-32(41)30(40)33(42)13-11-24(12-14-33)27-19-29(39-31(37-27)26(21-36-39)25-9-10-28(34)35-20-25)38(22-43-15-17-46(2,3)4)23-44-16-18-47(5,6)7/h9-10,19-21,24,30,40,42H,8,11-18,22-23H2,1-7H3.

What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate?

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate has a molecular weight of 706.43 g/mol, XLogP of 6.19, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]-2-hydroxyacetate is sourced from PubChem (CID 90464492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).